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Title: Materials Data on H6PbCBr3N by Materials Project

Abstract

CH3NH3PbBr3 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 PbBr3 framework. In the PbBr3 framework, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Pb–Br bond distances ranging from 3.07–3.12 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-1096997
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H6PbCBr3N; Br-C-H-N-Pb
OSTI Identifier:
1655935
DOI:
https://doi.org/10.17188/1655935

Citation Formats

The Materials Project. Materials Data on H6PbCBr3N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655935.
The Materials Project. Materials Data on H6PbCBr3N by Materials Project. United States. doi:https://doi.org/10.17188/1655935
The Materials Project. 2019. "Materials Data on H6PbCBr3N by Materials Project". United States. doi:https://doi.org/10.17188/1655935. https://www.osti.gov/servlets/purl/1655935. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1655935,
title = {Materials Data on H6PbCBr3N by Materials Project},
author = {The Materials Project},
abstractNote = {CH3NH3PbBr3 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 PbBr3 framework. In the PbBr3 framework, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Pb–Br bond distances ranging from 3.07–3.12 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.},
doi = {10.17188/1655935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}