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Title: Materials Data on CsCaI3 by Materials Project

Abstract

CsCaI3 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 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-1213688
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; CsCaI3; Ca-Cs-I
OSTI Identifier:
1744258
DOI:
https://doi.org/10.17188/1744258

Citation Formats

The Materials Project. Materials Data on CsCaI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744258.
The Materials Project. Materials Data on CsCaI3 by Materials Project. United States. doi:https://doi.org/10.17188/1744258
The Materials Project. 2020. "Materials Data on CsCaI3 by Materials Project". United States. doi:https://doi.org/10.17188/1744258. https://www.osti.gov/servlets/purl/1744258. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744258,
title = {Materials Data on CsCaI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCaI3 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 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1744258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}