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Title: Materials Data on K2InCuBr6 by Materials Project

Abstract

K2CuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.81 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.64 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one In3+ atom.

Publication Date:
Other Number(s):
mp-1112160
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; K2InCuBr6; Br-Cu-In-K
OSTI Identifier:
1707124
DOI:
https://doi.org/10.17188/1707124

Citation Formats

The Materials Project. Materials Data on K2InCuBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707124.
The Materials Project. Materials Data on K2InCuBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1707124
The Materials Project. 2020. "Materials Data on K2InCuBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1707124. https://www.osti.gov/servlets/purl/1707124. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1707124,
title = {Materials Data on K2InCuBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.81 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.64 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 KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one In3+ atom.},
doi = {10.17188/1707124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}