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Title: Materials Data on Cs2KTaBr6 by Materials Project

Abstract

Cs2KTaBr6 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 KBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All Cs–Br bond lengths are 4.11 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.16 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ta3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112695
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; Cs2KTaBr6; Br-Cs-K-Ta
OSTI Identifier:
1708264
DOI:
https://doi.org/10.17188/1708264

Citation Formats

The Materials Project. Materials Data on Cs2KTaBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708264.
The Materials Project. Materials Data on Cs2KTaBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1708264
The Materials Project. 2020. "Materials Data on Cs2KTaBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1708264. https://www.osti.gov/servlets/purl/1708264. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708264,
title = {Materials Data on Cs2KTaBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2KTaBr6 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 KBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All Cs–Br bond lengths are 4.11 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.16 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ta3+ atom.},
doi = {10.17188/1708264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}