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Title: Materials Data on Na5BrCl4 by Materials Project

Abstract

Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.87 Å) and three longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Br bond lengths are 2.93 Å. All Na–Cl bond lengths are 2.85 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In themore » first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1221147
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; Na5BrCl4; Br-Cl-Na
OSTI Identifier:
1738587
DOI:
https://doi.org/10.17188/1738587

Citation Formats

The Materials Project. Materials Data on Na5BrCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738587.
The Materials Project. Materials Data on Na5BrCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1738587
The Materials Project. 2020. "Materials Data on Na5BrCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1738587. https://www.osti.gov/servlets/purl/1738587. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738587,
title = {Materials Data on Na5BrCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.87 Å) and three longer (2.88 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Br bond lengths are 2.93 Å. All Na–Cl bond lengths are 2.85 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share corners with three equivalent BrNa6 octahedra, corners with three equivalent ClNa6 octahedra, edges with three equivalent BrNa6 octahedra, and edges with nine ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1738587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}