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Title: Materials Data on CsPbI3 by Materials Project

Abstract

CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1120768
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; CsPbI3; Cs-I-Pb
OSTI Identifier:
1694740
DOI:
https://doi.org/10.17188/1694740

Citation Formats

The Materials Project. Materials Data on CsPbI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694740.
The Materials Project. Materials Data on CsPbI3 by Materials Project. United States. doi:https://doi.org/10.17188/1694740
The Materials Project. 2020. "Materials Data on CsPbI3 by Materials Project". United States. doi:https://doi.org/10.17188/1694740. https://www.osti.gov/servlets/purl/1694740. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1694740,
title = {Materials Data on CsPbI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1694740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}