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Title: Materials Data on K3B12H12Br by Materials Project

Abstract

K3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten H+0.83+ and two equivalent Br1- atoms. There are a spread of K–H bond distances ranging from 2.92–3.14 Å. Both K–Br bond lengths are 3.48 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent K1+ and one B1- atom. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-510549
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; K3B12H12Br; B-Br-H-K
OSTI Identifier:
1262996
DOI:
https://doi.org/10.17188/1262996

Citation Formats

The Materials Project. Materials Data on K3B12H12Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262996.
The Materials Project. Materials Data on K3B12H12Br by Materials Project. United States. doi:https://doi.org/10.17188/1262996
The Materials Project. 2020. "Materials Data on K3B12H12Br by Materials Project". United States. doi:https://doi.org/10.17188/1262996. https://www.osti.gov/servlets/purl/1262996. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262996,
title = {Materials Data on K3B12H12Br by Materials Project},
author = {The Materials Project},
abstractNote = {K3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten H+0.83+ and two equivalent Br1- atoms. There are a spread of K–H bond distances ranging from 2.92–3.14 Å. Both K–Br bond lengths are 3.48 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent K1+ and one B1- atom. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1262996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}