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Title: Materials Data on Cs2ScAgBr6 by Materials Project

Abstract

Cs2ScAgBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.68 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.90 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Ag1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1113451
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; Cs2ScAgBr6; Ag-Br-Cs-Sc
OSTI Identifier:
1652858
DOI:
https://doi.org/10.17188/1652858

Citation Formats

The Materials Project. Materials Data on Cs2ScAgBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652858.
The Materials Project. Materials Data on Cs2ScAgBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1652858
The Materials Project. 2020. "Materials Data on Cs2ScAgBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1652858. https://www.osti.gov/servlets/purl/1652858. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1652858,
title = {Materials Data on Cs2ScAgBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ScAgBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.68 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.90 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Ag1+ atom.},
doi = {10.17188/1652858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}