H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Bis(butylammonium) lead bromide: absorption spectrum Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 12:33 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 2, 2022, 4:50 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 978 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(butylammonium) caesium lead bromide: absorption spectrum Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 2
Origin: experimental (T = 298.0 K)
Space group: Cmc2(1)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2CsPb2Br7 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3:1:2. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 12:37 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 2, 2022, 5:05 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 979 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(butylammonium) caesium lead bromide: absorption spectrum Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 3
Origin: experimental (T = 298.0 K)
Space group: Cmc2(1)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2Cs2Pb3Br10 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3.5:2:3. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 12:38 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 2, 2022, 5:02 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 980 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(butylammonium) lead bromide: band gap (optical, transmission) Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
Band gap (optical, transmission)

Crystal system: orthorhombic

Band gap (optical, transmission), eV
Fixed parameters:
  • temperature = 298.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Entry added on: June 25, 2020, 12:41 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 3, 2022, 3:09 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 981 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(butylammonium) caesium lead bromide: band gap (optical, transmission) Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 2
Origin: experimental (T = 298.0 K)
Space group: Cmc2(1)
Band gap (optical, transmission)

Crystal system: orthorhombic

Band gap (optical, transmission), eV
Fixed parameters:
  • temperature = 298.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2CsPb2Br7 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3:1:2. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Entry added on: June 25, 2020, 12:46 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 3, 2022, 3:18 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 982 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(butylammonium) caesium lead bromide: band gap (optical, transmission) Verified
(BA)2Csn-1PbnBr3n+1 with n = 3
Origin: experimental (T = 298.0 K)
Space group: Cmc2(1)
Band gap (optical, transmission)

Crystal system: orthorhombic

Band gap (optical, transmission), eV
Fixed parameters:
  • temperature = 298.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2Cs2Pb3Br10 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3.5:2:3. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: UV-vis absorption

Description: A Shimadzu UV-3101 UV-vis spectrophotometer was used to measure the absorption spectra.

Entry added on: June 25, 2020, 12:48 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:43 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 983 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(butylammonium) lead bromide: photoluminescence Verified
Origin: experimental (T = 298.0 K, 60.0 K, 4.0 K)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 1:14 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:12 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 987 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(butylammonium) caesium lead bromide: photoluminescence Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 2
Origin: experimental (T = 4.0 K)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2CsPb2Br7 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3:1:2. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 1:21 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:20 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 988 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(butylammonium) caesium lead bromide: photoluminescence Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 3
Origin: experimental (T = 4.0 K)
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2Cs2Pb3Br10 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3.5:2:3. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

Extraction method: Engauge digitizer
Entry added on: June 25, 2020, 1:26 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:42 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 989 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(butylammonium) lead bromide: photoluminescence peak position Verified
Origin: experimental (T = 4.0 K)
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 4.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

Entry added on: June 25, 2020, 1:28 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 14, 2022, 4:05 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 990 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(butylammonium) caesium lead bromide: photoluminescence peak position Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 2
Origin: experimental (T = 4.0 K)
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 4.0 K
  • excitation wavelength = 375.0 nm
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2CsPb2Br7 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3:1:2. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Photoluminescence microscopy

Description: PL spectra were recorded in a PL microscope. A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used for the measurements.

Entry added on: June 25, 2020, 1:31 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 2:54 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 991 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(butylammonium) caesium lead bromide: photoluminescence peak position
Origin: experimental (T = 4.0 K)
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 4.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: BABr, CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2Csn-1PbBr3n+1 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution in an appropriate stoichiometry. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling to room temperature colorless (n = 1) and yellow (n = 2 and 3) precipitated in their respective solutions. The crystals were removed by suctio9n filtration and were dried in a vacuum. Pure-phase single crystals were obtained via the following BA:Cs:Pb ratios: n = 1, 2:0:1; n = 2, 3:1:2, n = 3, 3.5:2:3.

Method: Photoluminescence Spectra

Description: A Janish Research Company ST-500 microscope cryostat using a Coherent OBIS 375LX laser was used to measure low-temperature PL. An excitation wavelength of 375 nm was used. PL spectra at high temperature was performed in the same system with a HCP422G gas-tight hot plate.

Entry added on: June 25, 2020, 1:33 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 14, 2022, 4:10 p.m.
Last updated by: Rayan C Duke University

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Data set ID: 992 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(butylammonium) lead bromide: atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 100.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.2229 (±0.0005) Å
b:8.11 (±0.0005) Å
c:27.3179 (±0.0016) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Single-crystal X-ray diffraction

Description: A synchrotron radiation source ( λ = 0.7749 Å) in a nitrogen atmosphere was used for the SCXRD data. The crystals were mounted on a Bruker diffractometer using a Kapton tip. Nitrogen cryogen with a temperature controller precisely adjusted the temperature during measurement. APEX 3 software was used for data reduction and SADABS software was used for multiscan absorption correction. Structure calculations were performed using the SHELXTL program.

Entry added on: June 26, 2020, 5:55 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 3:07 p.m.
Last updated by: Rayan C Duke University
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Data set ID: 995 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(butylammonium) caesium lead bromide: atomic structure Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 3
Origin: experimental (T = 100.0 K)
Space group: Cmc2(1)
Lattice parameters

Crystal system: orthorhombic

a:50.869 (±0.002) Å
b:8.1993 (±0.0004) Å
c:8.0822 (±0.0004) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2Cs2Pb3Br10 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3.5:2:3. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Single-crystal X-ray diffraction

Description: A synchrotron radiation source ( λ = 0.7749 Å) in a nitrogen atmosphere was used for the SCXRD data. The crystals were mounted on a Bruker diffractometer with a Kapton tip. Nitrogen cryogen with a temperature controller precisely adjusted the temperature during measurement. APEX 3 software was used for data reduction and SADABS software was used for multiscan absorption correction. Structure calculations were performed using the SHELXTL program.

Entry added on: June 26, 2020, 6:02 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 3:29 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
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Data set ID: 998 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(butylammonium) caesium lead bromide: atomic structure Verified
System: (BA)2Csn-1PbnBr3n+1 with n = 2
Origin: experimental (T = 100.0 K, 200.0 K, 300.0 K, 350.0 K, 400.0 K, 450.0 K)
Space group: Cmc2(1)
Lattice parameters #1

Crystal system: orthorhombic

a:39.285 (±0.002) Å
b:8.2868 (±0.0005) Å
c:8.1518 (±0.0004) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Lattice parameters #2

Crystal system: orthorhombic

a:39.42 (±0.006) Å
b:8.3332 (±0.0013) Å
c:8.2052 (±0.0012) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Lattice parameters #3

Crystal system: orthorhombic

a:39.406 (±0.003) Å
b:8.3365 (±0.0005) Å
c:8.2153 (±0.0005) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Lattice parameters #4

Crystal system: orthorhombic

a:39.531 (±0.003) Å
b:8.3573 (±0.0006) Å
c:8.248 (±0.0006) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 350.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Lattice parameters #5

Crystal system: orthorhombic

a:39.95 (±0.003) Å
b:8.373 (±0.0007) Å
c:8.3165 (±0.0007) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 400.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
Lattice parameters #6 - Space group: 14/mmm

Crystal system: tetragonal

a:5.9098 (±0.0005) Å
b:5.9098 (±0.0005) Å
c:40.382 (±0.005) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 450.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: BABr (synthesized), CsBr, PbBr2, HBr

Product: Yellow single crystals

Description: (BA)2CsPb2Br7 crystals were synthesized by mixing BABr, CsBr, and PbBr2 into a saturated HBr solution at a molar ratio of 3:1:2. Complete dissolution was achieved by heating to 100°C with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 20°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Single-crystal X-ray diffraction

Description: A synchrotron radiation source ( λ = 0.7749 Å) in a nitrogen atmosphere was used for the SCXRD data. The crystals were mounted on a Bruker diffractometer using a Kapton tip. Nitrogen cryogen with a temperature controller precisely adjusted the temperature during measurement. APEX 3 software was used for data reduction and SADABS software was used for multiscan absorption correction. Structure calculations were performed using the SHELXTL program.

Entry added on: June 26, 2020, 6:12 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 3:28 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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