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Title: Materials Data on Cs2ScInI6 by Materials Project

Abstract

Cs2ScInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.43 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.35 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1113068
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; Cs2ScInI6; Cs-I-In-Sc
OSTI Identifier:
1679211
DOI:
https://doi.org/10.17188/1679211

Citation Formats

The Materials Project. Materials Data on Cs2ScInI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679211.
The Materials Project. Materials Data on Cs2ScInI6 by Materials Project. United States. doi:https://doi.org/10.17188/1679211
The Materials Project. 2020. "Materials Data on Cs2ScInI6 by Materials Project". United States. doi:https://doi.org/10.17188/1679211. https://www.osti.gov/servlets/purl/1679211. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679211,
title = {Materials Data on Cs2ScInI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ScInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.43 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.35 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.},
doi = {10.17188/1679211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}