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Title: Materials Data on Cs3In2Cl9 by Materials Project

Abstract

Cs3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent InCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent InCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.99 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. There are three shorter (2.47 Å) and three longer (2.68 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom.

Publication Date:
Other Number(s):
mp-27172
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; Cs3In2Cl9; Cl-Cs-In
OSTI Identifier:
1201384
DOI:
10.17188/1201384

Citation Formats

The Materials Project. Materials Data on Cs3In2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201384.
The Materials Project. Materials Data on Cs3In2Cl9 by Materials Project. United States. doi:10.17188/1201384.
The Materials Project. 2020. "Materials Data on Cs3In2Cl9 by Materials Project". United States. doi:10.17188/1201384. https://www.osti.gov/servlets/purl/1201384. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1201384,
title = {Materials Data on Cs3In2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent InCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent InCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.99 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. There are three shorter (2.47 Å) and three longer (2.68 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom.},
doi = {10.17188/1201384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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