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Title: Materials Data on Ba5As3ClO12 by Materials Project

Abstract

Ba5As3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. Both Ba–Cl bond lengths are 3.35 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-556761
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; Ba5As3ClO12; As-Ba-Cl-O
OSTI Identifier:
1269523
DOI:
https://doi.org/10.17188/1269523

Citation Formats

The Materials Project. Materials Data on Ba5As3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269523.
The Materials Project. Materials Data on Ba5As3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1269523
The Materials Project. 2020. "Materials Data on Ba5As3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1269523. https://www.osti.gov/servlets/purl/1269523. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269523,
title = {Materials Data on Ba5As3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5As3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. Both Ba–Cl bond lengths are 3.35 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.},
doi = {10.17188/1269523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}