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Title: Materials Data on K2NaAsBr6 by Materials Project

Abstract

K2NaAsBr6 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 NaBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.89 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one As3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1111240
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; K2NaAsBr6; As-Br-K-Na
OSTI Identifier:
1684152
DOI:
https://doi.org/10.17188/1684152

Citation Formats

The Materials Project. Materials Data on K2NaAsBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684152.
The Materials Project. Materials Data on K2NaAsBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1684152
The Materials Project. 2020. "Materials Data on K2NaAsBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1684152. https://www.osti.gov/servlets/purl/1684152. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684152,
title = {Materials Data on K2NaAsBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NaAsBr6 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 NaBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.93 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.89 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one As3+ atom.},
doi = {10.17188/1684152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}