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Title: Materials Data on K3BrCl2 by Materials Project

Abstract

K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range frommore » 0–3°.« less

Publication Date:
Other Number(s):
mp-1223790
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; K3BrCl2; Br-Cl-K
OSTI Identifier:
1759496
DOI:
https://doi.org/10.17188/1759496

Citation Formats

The Materials Project. Materials Data on K3BrCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759496.
The Materials Project. Materials Data on K3BrCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1759496
The Materials Project. 2020. "Materials Data on K3BrCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1759496. https://www.osti.gov/servlets/purl/1759496. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759496,
title = {Materials Data on K3BrCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1759496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}