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Title: Materials Data on Ba5As3 by Materials Project

Abstract

Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.

Authors:
Publication Date:
Other Number(s):
mp-10045
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; Ba5As3; As-Ba
OSTI Identifier:
1185077
DOI:
10.17188/1185077

Citation Formats

Persson, Kristin. Materials Data on Ba5As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1185077.
Persson, Kristin. Materials Data on Ba5As3 by Materials Project. United States. doi:10.17188/1185077.
Persson, Kristin. 2020. "Materials Data on Ba5As3 by Materials Project". United States. doi:10.17188/1185077. https://www.osti.gov/servlets/purl/1185077. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1185077,
title = {Materials Data on Ba5As3 by Materials Project},
author = {Persson, Kristin},
abstractNote = {Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.},
doi = {10.17188/1185077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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