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Title: 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 12–29°. There are two shorter (3.25 Å) and four longer (3.26 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear 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.

Publication Date:
Other Number(s):
mp-995214
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; H6PbCI3N; C-H-I-N-Pb
OSTI Identifier:
1317032
DOI:
10.17188/1317032

Citation Formats

The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317032.
The Materials Project. Materials Data on H6PbCI3N by Materials Project. United States. doi:10.17188/1317032.
The Materials Project. 2020. "Materials Data on H6PbCI3N by Materials Project". United States. doi:10.17188/1317032. https://www.osti.gov/servlets/purl/1317032. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1317032,
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 12–29°. There are two shorter (3.25 Å) and four longer (3.26 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear 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 = {10.17188/1317032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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