N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Diffraction
Origin: experimental (T = 100.0 K)
Space group: Pnma
Lattice parameters

Crystal system: orthorhombic

a:7.9814 Å
b:11.8623 Å
c:8.5846 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 24, 2023, 3:13 p.m.
Entry added by: Volker Blum Duke University
Last updated on: May 30, 2023, 11:36 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2283 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 125.0 K)
Space group: Pnma
Lattice parameters

Crystal system: orthorhombic

a:8.0034 Å
b:11.8622 Å
c:8.5727 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 125.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 24, 2023, 3:39 p.m.
Entry added by: Volker Blum Duke University
Last updated on: May 24, 2023, 3:39 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2285 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 145.0 K)
Space group: Pnma
Lattice parameters

Crystal system: orthorhombic

a:8.0257 Å
b:11.869 Å
c:8.5693 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 145.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:04 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:13 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2286 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 155.0 K)
Space group: I4/mcm
Lattice parameters

Crystal system: tetragonal

a:8.3143 Å
b:8.3143 Å
c:11.877 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 155.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:10 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:14 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2287 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 175.0 K)
Space group: I4/mcm
Lattice parameters

Crystal system: tetragonal

a:8.3179 Å
b:8.3179 Å
c:11.881 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 175.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:14 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:15 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2288 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 200.0 K)
Space group: I4/mcm
Lattice parameters

Crystal system: tetragonal

a:8.3315 Å
b:8.3315 Å
c:11.8751 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 200.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:16 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:20 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2289 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 220.0 K)
Space group: I4/mcm
Lattice parameters

Crystal system: tetragonal

a:8.347 Å
b:8.347 Å
c:11.8604 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 220.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:22 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:16 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2290 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 230.0 K)
Space group: I4/mcm
Lattice parameters

Crystal system: tetragonal

a:8.3555 Å
b:8.3555 Å
c:11.8514 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 230.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:23 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:18 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2291 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 240.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:5.9162 Å
b:5.9162 Å
c:5.9162 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 240.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:25 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:18 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2292 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 250.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:5.9183 Å
b:5.9183 Å
c:5.9183 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 250.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:31 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:21 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2293 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 260.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:5.9204 Å
b:5.9204 Å
c:5.9204 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 260.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:32 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:22 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2294 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 280.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:5.9246 Å
b:5.9246 Å
c:5.9246 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 280.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:35 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:23 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2295 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!

Methylammonium lead bromide: atomic structure

See all entries for this property (24 total)

Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 300.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:5.9287 Å
b:5.9287 Å
c:5.9287 Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 300.0 K
N. J. Weadock, C. MacKeen, X. Qin , L. Waquier, Y. Rakita, J. A. Vigil, H. I. Karunadasa, V. Blum, M. F. Toney, and F. Bridges, Thermal contributions to the local and long-range structural disorder in CH3 NH3 PbBr3, PRX Energy submitted, n/a‑n/a (2023). doi: n/a.
System description
Dimensionality: 3D
Sample type: single crystal

Starting materials: 1M solution of PbBr2 and CH3NH3Br in dimethylformamide (DMF)

Product: CH3 NH3 PbBr3 crystals

Description: 1M solution of PbBr2 and CH3NH3Br in DMF passed through 0.22 micron filter, filtered solution heated in oil bath to 82 degrees C, removed after 30 minutes. CH3 NH3 PbBr3 crystals form and are isolated quickly from the remaining liquid to avoid redissolution.

Method: Single crystal X-ray diffraction

Description: Performed using a Bruker D8 venture diffractometer with Photon 100 CMOS detector. Oxford Cryostream for temperature control. Mo K-alpha radiation (0.71703 Angstrom) was used. phi and omega angle scans were performed, frames integrated and absorption correction performed (implemented in Bruker APEX 3 software). Structure was solved using SHELXT software and refined (Olex 2 software package). Pb and Br thermal displacement parameters refined anisotropically; C, N, and H parameters are refined isotropically. The C-N bond length was constrained to 1.47 Angstroms.

Extraction method: cif file provided by authors
Entry added on: May 28, 2023, 2:36 p.m.
Entry added by: Kelly Ma
Last updated on: May 30, 2023, 11:24 p.m.
Last updated by: Volker Blum Duke University

Download data
Data set ID: 2296 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.