U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H6PbCI3N by Materials Project
Abstract
CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. In the fourth Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-995227
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; H6PbCI3N; C-H-I-N-Pb
- OSTI Identifier:
- 1317043
- DOI:
- https://doi.org/10.17188/1317043
Citation Formats
The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317043.
The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States. doi:https://doi.org/10.17188/1317043
The Materials Project. 2020.
"Materials Data on H6PbCI3N by Materials Project". United States. doi:https://doi.org/10.17188/1317043. https://www.osti.gov/servlets/purl/1317043. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317043,
title = {Materials Data on H6PbCI3N by Materials Project},
author = {The Materials Project},
abstractNote = {CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. In the fourth Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the sixth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the eighth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms.},
doi = {10.17188/1317043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}