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Title: Materials Data on Ba10BrN5Cl4 by Materials Project

Abstract

Ba10N5BrCl4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.81 Å. All Ba–Br bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedra tilt anglesmore » range from 0–1°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third N3- site, N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Br1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.« less

Publication Date:
Other Number(s):
mp-1228725
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; Ba10BrN5Cl4; Ba-Br-Cl-N
OSTI Identifier:
1664193
DOI:
https://doi.org/10.17188/1664193

Citation Formats

The Materials Project. Materials Data on Ba10BrN5Cl4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664193.
The Materials Project. Materials Data on Ba10BrN5Cl4 by Materials Project. United States. doi:https://doi.org/10.17188/1664193
The Materials Project. 2019. "Materials Data on Ba10BrN5Cl4 by Materials Project". United States. doi:https://doi.org/10.17188/1664193. https://www.osti.gov/servlets/purl/1664193. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1664193,
title = {Materials Data on Ba10BrN5Cl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba10N5BrCl4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.81 Å. All Ba–Br bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third N3- site, N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Br1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.},
doi = {10.17188/1664193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}