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Title: Materials Data on Ba6Br2N3Cl by Materials Project

Abstract

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form distorted BaBrN3Cl2 octahedra that share corners with six BaBr3N3 octahedra and edges with twelve BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.83 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.45 Å. Bothmore » Ba–Cl bond lengths are 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-1227985
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; Ba6Br2N3Cl; Ba-Br-Cl-N
OSTI Identifier:
1748667
DOI:
https://doi.org/10.17188/1748667

Citation Formats

The Materials Project. Materials Data on Ba6Br2N3Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748667.
The Materials Project. Materials Data on Ba6Br2N3Cl by Materials Project. United States. doi:https://doi.org/10.17188/1748667
The Materials Project. 2020. "Materials Data on Ba6Br2N3Cl by Materials Project". United States. doi:https://doi.org/10.17188/1748667. https://www.osti.gov/servlets/purl/1748667. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748667,
title = {Materials Data on Ba6Br2N3Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form distorted BaBrN3Cl2 octahedra that share corners with six BaBr3N3 octahedra and edges with twelve BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.83 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.45 Å. Both Ba–Cl bond lengths are 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.},
doi = {10.17188/1748667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}