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Title: Materials Data on Cs3InCl6 by Materials Project

Abstract

Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.13 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.27 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.

Publication Date:
Other Number(s):
mp-1112991
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; Cs3InCl6; Cl-Cs-In
OSTI Identifier:
1684609
DOI:
https://doi.org/10.17188/1684609

Citation Formats

The Materials Project. Materials Data on Cs3InCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684609.
The Materials Project. Materials Data on Cs3InCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1684609
The Materials Project. 2020. "Materials Data on Cs3InCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1684609. https://www.osti.gov/servlets/purl/1684609. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684609,
title = {Materials Data on Cs3InCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.13 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.27 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.},
doi = {10.17188/1684609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}