U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H6PbCI3N by Materials Project
Abstract
CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Pb–I bond distances ranging from 3.23–3.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-995203
- 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:
- 1317028
- DOI:
- https://doi.org/10.17188/1317028
Citation Formats
The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317028.
The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States. doi:https://doi.org/10.17188/1317028
The Materials Project. 2020.
"Materials Data on H6PbCI3N by Materials Project". United States. doi:https://doi.org/10.17188/1317028. https://www.osti.gov/servlets/purl/1317028. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317028,
title = {Materials Data on H6PbCI3N by Materials Project},
author = {The Materials Project},
abstractNote = {CH3NH3PbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Pb–I bond distances ranging from 3.23–3.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.},
doi = {10.17188/1317028},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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