E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Bis(hexylammonium) lead iodide: atomic structure Verified
Origin: experimental (T = 300.0 K, 200.0 K, 100.0 K, 50.0 K, 12.0 K, 20.0 K, 30.0 K, 50.0 K, 75.0 K, 100.0 K, 125.0 K, 150.0 K, 173.0 K, 200.0 K, 250.0 K, 300.0 K)
Space group: P2(1)/a
Lattice parameters #1

Crystal system: monoclinic

a:8.693 (±0.005) Å
b:8.911 (±0.005) Å
c:16.338 (±0.01) Å
α:90°
β:94.85 (±0.03)°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #2

Crystal system: monoclinic

a:8.628 (±0.004) Å
b:8.854 (±0.004) Å
c:16.107 (±0.007) Å
α:90°
β:92.27 (±0.03)°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #3

Crystal system: monoclinic

a:8.622 (±0.004) Å
b:8.829 (±0.004) Å
c:16.108 (±0.007) Å
α:90°
β:92.25 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #4

Crystal system: monoclinic

a:8.617 (±0.003) Å
b:8.818 (±0.003) Å
c:16.085 (±0.004) Å
α:90°
β:92.31 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 50.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #5

Crystal system: monoclinic

a:8.62 (±0.003) Å
b:8.81 (±0.003) Å
c:16.068 (±0.005) Å
α:90°
β:92.29 (±0.03)°
γ:90°
Fixed parameters:
  • temperature = 12.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #6

Crystal system: monoclinic

a:8.614 (±0.002) Å
b:8.811 (±0.003) Å
c:16.064 (±0.004) Å
α:90°
β:92.28 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 20.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #7

Crystal system: monoclinic

a:8.621 (±0.003) Å
b:8.818 (±0.003) Å
c:16.077 (±0.006) Å
α:90°
β:92.26 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 30.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #8

Crystal system: monoclinic

a:8.618 (±0.003) Å
b:8.82 (±0.003) Å
c:16.082 (±0.004) Å
α:90°
β:92.3 (±0.2)°
γ:90°
Fixed parameters:
  • temperature = 50.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #9

Crystal system: monoclinic

a:8.618 (±0.004) Å
b:8.821 (±0.004) Å
c:16.09 (±0.07) Å
α:90°
β:92.26 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 75.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #10

Crystal system: monoclinic

a:8.621 (±0.004) Å
b:8.829 (±0.004) Å
c:16.106 (±0.007) Å
α:90°
β:92.24 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #11

Crystal system: monoclinic

a:8.625 (±0.004) Å
b:8.836 (±0.004) Å
c:16.113 (±0.007) Å
α:90°
β:92.24 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 125.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #12

Crystal system: monoclinic

a:8.627 (±0.003) Å
b:8.845 (±0.004) Å
c:16.111 (±0.007) Å
α:90°
β:92.19 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 150.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #13

Crystal system: monoclinic

a:8.636 (±0.003) Å
b:8.859 (±0.004) Å
c:16.117 (±0.007) Å
α:90°
β:92.18 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 173.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #14

Crystal system: monoclinic

a:8.652 (±0.004) Å
b:8.877 (±0.004) Å
c:16.129 (±0.007) Å
α:90°
β:92.12 (±0.02)°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #15

Crystal system: monoclinic

a:8.678 (±0.004) Å
b:8.895 (±0.004) Å
c:16.264 (±0.008) Å
α:90°
β:93.56 (±0.03)°
γ:90°
Fixed parameters:
  • temperature = 250.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #16

Crystal system: monoclinic

a:8.702 (±0.004) Å
b:8.92 (±0.05) Å
c:16.345 (±0.009) Å
α:90°
β:94.93 (±0.03)°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: powder

Starting materials: HI, HA (C6H13NH3), Et2O, PbI2

Product: Powder of (C6H13NH3)2PbI4

Description: Prepare hexylammonium iodide salts via neutralization of HI with HA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving HAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). To prepare powder for XRD, drop-cast thin film from 200 mg/mL solutions and anneal at 70 °C for 15 min.

Method: Powder X-ray diffraction

Description: Bruker X-ray D8 Advance diffractometer with Cu Kα1,2 radiation (λ = 1.541 Å). Spectra were collected with an angular range of 5 < 2θ < 60° and step size of 0.01022 ° over 60 minutes. Rietveld analysis was carried out using the TOPAS program. Low-temperature measurements were made on cooling between 300−12K using an Oxford Cyrosytem PheniX stage.

Extraction method: Manual entry
Entry added on: Aug. 14, 2019, 3:12 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: April 28, 2022, 3:28 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 483 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(dodecylammonium) lead iodide: atomic structure Verified
Origin: experimental (T = 300.0 K, 200.0 K, 100.0 K, 50.0 K, 12.0 K, 20.0 K, 30.0 K, 50.0 K, 75.0 K, 100.0 K, 125.0 K, 150.0 K, 175.0 K, 200.0 K, 250.0 K, 300.0 K)
Lattice parameters #1

Crystal system: orthorhombic

a:8.843 (±0.002) Å
b:8.5023 (±0.0018) Å
c:48.988 (±0.009) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #2

Crystal system: orthorhombic

a:8.699 (±0.003) Å
b:8.437 (±0.003) Å
c:49.179 (±0.013) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #3

Crystal system: monoclinic

a:8.314 (±0.007) Å
b:8.947 (±0.008) Å
c:23.75 (±0.02) Å
α:90°
β:95.33 (±0.08)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #4

Crystal system: monoclinic

a:8.284 (±0.007) Å
b:8.975 (±0.009) Å
c:23.75 (±0.02) Å
α:90°
β:95.31 (±0.08)°
γ:90°
Fixed parameters:
  • temperature = 50.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #5

Crystal system: monoclinic

a:8.277 (±0.007) Å
b:8.9676 (±0.0009) Å
c:23.75 (±0.02) Å
α:90°
β:95.3 (±0.8)°
γ:90°
Fixed parameters:
  • temperature = 12.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #6

Crystal system: monoclinic

a:8.285 (±0.007) Å
b:8.98 (±0.009) Å
c:23.76 (±0.02) Å
α:90°
β:95.32 (±0.08)°
γ:90°
Fixed parameters:
  • temperature = 20.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #7

Crystal system: monoclinic

a:8.282 (±0.007) Å
b:8.977 (±0.009) Å
c:23.75 (±0.02) Å
α:90°
β:95.27 (±0.08)°
γ:90°
Fixed parameters:
  • temperature = 30.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #8

Crystal system: monoclinic

a:8.293 (±0.007) Å
b:8.967 (±0.009) Å
c:23.76 (±0.02) Å
α:90°
β:95.29 (±0.07)°
γ:90°
Fixed parameters:
  • temperature = 50.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #9

Crystal system: monoclinic

a:8.282 (±0.008) Å
b:8.978 (±0.01) Å
c:23.77 (±0.02) Å
α:90°
β:95.38 (±0.08)°
γ:90°
Fixed parameters:
  • temperature = 75.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #10

Crystal system: monoclinic

a:8.313 (±0.007) Å
b:8.946 (±0.008) Å
c:23.75 (±0.02) Å
α:90°
β:95.33 (±0.07)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #11

Crystal system: monoclinic

a:8.332 (±0.007) Å
b:8.958 (±0.008) Å
c:23.774 (±0.019) Å
α:90°
β:95.23 (±0.06)°
γ:90°
Fixed parameters:
  • temperature = 125.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #12

Crystal system: monoclinic

a:8.357 (±0.006) Å
b:8.964 (±0.007) Å
c:23.787 (±0.017) Å
α:90°
β:95.31 (±0.06)°
γ:90°
Fixed parameters:
  • temperature = 150.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #13

Crystal system: monoclinic

a:8.376 (±0.007) Å
b:8.968 (±0.008) Å
c:23.809 (±0.019) Å
α:90°
β:95.4 (±0.7)°
γ:90°
Fixed parameters:
  • temperature = 175.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #14

Crystal system: monoclinic

a:8.415 (±0.01) Å
b:8.954 (±0.011) Å
c:23.86 (±0.03) Å
α:90°
β:95.77 (±0.09)°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #15

Crystal system: orthorhombic

a:8.759 (±0.003) Å
b:8.476 (±0.003) Å
c:49.115 (±0.014) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 250.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
Lattice parameters #16

Crystal system: orthorhombic

a:8.839 (±0.003) Å
b:8.501 (±0.002) Å
c:48.962 (±0.011) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: powder

Starting materials: HI, DA (C12H25NH3), Et2O, PbI2

Product: Powder of (C12H25NH3)2PbI4

Description: Prepare dodecylammonium iodide salts via neutralization of HI with DA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving DAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). To prepare powder for XRD, drop-cast thin film from 200 mg/mL solutions and anneal at 70 °C for 15 min.

Method: Powder X-ray diffraction

Description: Bruker X-ray D8 Advance diffractometer with Cu Kα1,2 radiation (λ = 1.541 Å). Spectra were collected with an angular range of 5 < 2θ < 60° and step size of 0.01022° over 60 minutes. Rietveld analysis was carried out using the TOPAS program. Low-temperature measurements were made on cooling between 300−12K using an Oxford Cyrosytem PheniX stage.

Comment: CIF file available at DOI link

Extraction method: Manual entry
Entry added on: Aug. 14, 2019, 3:42 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: April 28, 2022, 3:41 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 484 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(dodecylammonium) lead iodide: photoluminescence peak position Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 298.0 K
  • excitation wavelength = 480.0 nm
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: film

Starting materials: HI, DA (C12H25NH3), Et2O, PbI2

Product: Thin film of (C12H25NH3)2PbI4

Description: Prepare dodecylammonium iodide salts via neutralization of HI with DA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving DAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: Photoluminescence spectra

Description: Steady-state photoluminescence emission spectra of spin-coated films on glass were measured at room temperature with a step size of 1 nm in an Edinburgh Instruments FLS980 fluorimeter by exciting with monochromated light with a 2 nm bandwidth at 480 nm.

Comment: Refer to Figure 1 for PL spectra

Extraction method: Manual entry
Entry added on: Aug. 14, 2019, 3:46 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 9:39 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 485 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(hexylammonium) lead iodide: photoluminescence peak position Verified

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: P2(1)/a
Photoluminescence peak position

Crystal system: monoclinic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 298.0 K
  • excitation wavelength = 480.0 nm
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: film

Starting materials: HI, HA (C6H13NH3), Et2O, PbI2

Product: Thin film of (C6H13NH3)2PbI4

Description: Prepare hexylammonium iodide salts via neutralization of HI with HA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving HAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: Photoluminescence spectra

Description: Steady-state photoluminescence emission spectra of spin-coated films on glass were measured at room temperature with a step size of 1 nm in an Edinburgh Instruments FLS980 fluorimeter by exciting with monochromated light with a 2 nm bandwidth at 480 nm.

Comment: Refer to Figure 1 for PL spectra

Extraction method: Manual entry
Entry added on: Aug. 14, 2019, 3:49 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: April 28, 2022, 4:02 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 486 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(hexylammonium) lead iodide: photoluminescence

See all entries for this property (2 total)

Origin: experimental (T = 300.0 K)
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: powder

Starting materials: C6H16N, HI, PbI2, EtO2

Product: Powder of (C6H13NH3)2PbI4

Description: Prepare hexylammonium iodide salts via neutralization of HI with HA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving HAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: Photoluminescence spectra

Description: Steady-state photoluminescence emission spectra of spin-coated films on glass were measured at room temperature with a step size of 1 nm in an Edinburgh Instruments FLS980 fluorimeter by exciting with monochromated light with a 2 nm bandwidth at 480 nm.

Extraction method: manually
Entry added on: July 29, 2022, 5:01 a.m.
Entry added by: Elisa Wade Albert-Ludwigs-Universität Freiburg
Last updated on: July 29, 2022, 5:01 a.m.
Last updated by: Elisa Wade Albert-Ludwigs-Universität Freiburg

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Data set ID: 2029 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(dodecylammonium) lead iodide: photoluminescence
Origin: experimental (T = 300.0 K)
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: film

Starting materials: HI, DA (C12H25NH3), Et2O, PbI2

Product: Thin film of (C12H25NH3)2PbI4

Description: Prepare dodecylammonium iodide salts via neutralization of HI with DA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving DAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: Photoluminescence spectra

Description: Steady-state photoluminescence emission spectra of spin-coated films on glass were measured at room temperature with a step size of 1 nm in an Edinburgh Instruments FLS980 fluorimeter by exciting with monochromated light with a 2 nm bandwidth at 480 nm.

Extraction method: manually
Entry added on: July 29, 2022, 5:08 a.m.
Entry added by: Elisa Wade Albert-Ludwigs-Universität Freiburg
Last updated on: July 29, 2022, 5:10 a.m.
Last updated by: Elisa Wade Albert-Ludwigs-Universität Freiburg

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Data set ID: 2031 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(hexylammonium) lead iodide: absorption spectrum Verified

See all entries for this property (2 total)

Origin: experimental
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: film

Starting materials: C6H16N, HI, PbI2, EtO2

Product: Thin film of (C12H25NH3)2PbI4

Description: Prepare hexylammonium iodide salts via neutralization of HI with HA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving HAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: UV-Vis absorption

Description: Steady-state room-temperature absorption spectra were determined by placing spin-coated films on glass in a using an HP 8453 spectrometer.

Extraction method: manually
Entry added on: July 29, 2022, 5:21 a.m.
Entry added by: Elisa Wade Albert-Ludwigs-Universität Freiburg
Last updated on: July 29, 2022, 5:21 a.m.
Last updated by: Elisa Wade Albert-Ludwigs-Universität Freiburg
Data correctness verified by:
  • Volker Blum Duke University

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Data set ID: 2032 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Bis(dodecylammonium) lead iodide: absorption spectrum

See all entries for this property (2 total)

Origin: experimental
E. P. Booker, T. H. Thomas, C. Quarti, M. R. Stanton, C. D. Dashwood, A. J. Gillett, J. M. Richter, A. J. Pearson, N. J. L. K. Davis, H. Sirringhaus, M. B. Price, N. C. Greenham, D. Beljonne, S. E. Dutton, and F. Deschler, Formation of Long-Lived Color Centers for Broadband Visible Light Emission in Low-Dimensional Layered Perovskites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139, 18632‑18639 (2017). doi: 10.1021/jacs.7b10223.
System description
Dimensionality: D
Sample type: film

Starting materials: HI, DA (C12H25NH3), Et2O, PbI2

Product: Thin film of (C12H25NH3)2PbI4

Description: Prepare dodecylammonium iodide salts via neutralization of HI with DA. Remove unreacted species by evaporation. Purify product by recrystallization in minimal diethyl ether/excess hexane and isolate via vacuum filtration. Prepare films by spin-coating or drop-casting solutions (prepared by dissolving DAI and PbI2 powders at a 2.5:1 molar ratio in a 1:0.34 volume ratio mixture of THF and methanol). Spin-coat films from solutions of 20 mg/mL at 2000 rpm for 30 s and anneal for 15 min at 70 °C.

Method: UV-Vis absorption

Description: Steady-state room-temperature absorption spectra were determined by placing spin-coated films on glass in a using an HP 8453 spectrometer.

Entry added on: July 29, 2022, 5:23 a.m.
Entry added by: Elisa Wade Albert-Ludwigs-Universität Freiburg
Last updated on: July 29, 2022, 5:23 a.m.
Last updated by: Elisa Wade Albert-Ludwigs-Universität Freiburg

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Data set ID: 2033 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.