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Title: Materials Data on Cs2ScInCl6 by Materials Project

Abstract

Cs2ScInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 ScCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 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 Sc–Cl bond lengths are 2.51 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.07 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1113067
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; Cs2ScInCl6; Cl-Cs-In-Sc
OSTI Identifier:
1672653
DOI:
https://doi.org/10.17188/1672653

Citation Formats

The Materials Project. Materials Data on Cs2ScInCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672653.
The Materials Project. Materials Data on Cs2ScInCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1672653
The Materials Project. 2020. "Materials Data on Cs2ScInCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1672653. https://www.osti.gov/servlets/purl/1672653. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672653,
title = {Materials Data on Cs2ScInCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ScInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 ScCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 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 Sc–Cl bond lengths are 2.51 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.07 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.},
doi = {10.17188/1672653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}