skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2BrCl by Materials Project

Abstract

Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 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°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Publication Date:
Other Number(s):
mp-1221385
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; Na2BrCl; Br-Cl-Na
OSTI Identifier:
1652653
DOI:
https://doi.org/10.17188/1652653

Citation Formats

The Materials Project. Materials Data on Na2BrCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652653.
The Materials Project. Materials Data on Na2BrCl by Materials Project. United States. doi:https://doi.org/10.17188/1652653
The Materials Project. 2020. "Materials Data on Na2BrCl by Materials Project". United States. doi:https://doi.org/10.17188/1652653. https://www.osti.gov/servlets/purl/1652653. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652653,
title = {Materials Data on Na2BrCl by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 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°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1652653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}