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Title: Materials Data on K2TlGaBr6 by Materials Project

Abstract

K2TlGaBr6 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 TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.04 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1111137
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; K2TlGaBr6; Br-Ga-K-Tl
OSTI Identifier:
1695196
DOI:
https://doi.org/10.17188/1695196

Citation Formats

The Materials Project. Materials Data on K2TlGaBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695196.
The Materials Project. Materials Data on K2TlGaBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1695196
The Materials Project. 2020. "Materials Data on K2TlGaBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1695196. https://www.osti.gov/servlets/purl/1695196. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1695196,
title = {Materials Data on K2TlGaBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TlGaBr6 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 TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.04 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.},
doi = {10.17188/1695196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}