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Title: Materials Data on Ba(GaAs)2 by Materials Project

Abstract

Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.

Publication Date:
Other Number(s):
mp-1183302
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; Ba(GaAs)2; As-Ba-Ga
OSTI Identifier:
1725133
DOI:
https://doi.org/10.17188/1725133

Citation Formats

The Materials Project. Materials Data on Ba(GaAs)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725133.
The Materials Project. Materials Data on Ba(GaAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1725133
The Materials Project. 2020. "Materials Data on Ba(GaAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1725133. https://www.osti.gov/servlets/purl/1725133. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1725133,
title = {Materials Data on Ba(GaAs)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.},
doi = {10.17188/1725133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}