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Title: Materials Data on Cs2InCuBr6 by Materials Project

Abstract

Cs2CuInBr6 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 CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1113481
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; Cs2InCuBr6; Br-Cs-Cu-In
OSTI Identifier:
1740818
DOI:
https://doi.org/10.17188/1740818

Citation Formats

The Materials Project. Materials Data on Cs2InCuBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740818.
The Materials Project. Materials Data on Cs2InCuBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1740818
The Materials Project. 2020. "Materials Data on Cs2InCuBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1740818. https://www.osti.gov/servlets/purl/1740818. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740818,
title = {Materials Data on Cs2InCuBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CuInBr6 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 CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.},
doi = {10.17188/1740818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}