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Title: Materials Data on K2InAuBr6 by Materials Project

Abstract

K2AuInBr6 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 AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.91 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.79 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AuBr6 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 to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-1112069
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; K2InAuBr6; Au-Br-In-K
OSTI Identifier:
1738728
DOI:
https://doi.org/10.17188/1738728

Citation Formats

The Materials Project. Materials Data on K2InAuBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738728.
The Materials Project. Materials Data on K2InAuBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1738728
The Materials Project. 2020. "Materials Data on K2InAuBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1738728. https://www.osti.gov/servlets/purl/1738728. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738728,
title = {Materials Data on K2InAuBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2AuInBr6 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 AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.91 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.79 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AuBr6 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 to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1738728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}