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Title: Materials Data on CsCaI3 by Materials Project

Abstract

CsCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.34–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–I bond distances ranging from 3.10–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998333
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; CsCaI3; Ca-Cs-I
OSTI Identifier:
1317307
DOI:
https://doi.org/10.17188/1317307

Citation Formats

The Materials Project. Materials Data on CsCaI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317307.
The Materials Project. Materials Data on CsCaI3 by Materials Project. United States. doi:https://doi.org/10.17188/1317307
The Materials Project. 2020. "Materials Data on CsCaI3 by Materials Project". United States. doi:https://doi.org/10.17188/1317307. https://www.osti.gov/servlets/purl/1317307. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1317307,
title = {Materials Data on CsCaI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.34–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–I bond distances ranging from 3.10–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}