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Title: Materials Data on Ba2GeAs2 by Materials Project

Abstract

Ba2GeAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.29–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form edge-sharing BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.33–3.53 Å. Ge2+ is bonded in a bent 120 degrees geometry to two As3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.

Publication Date:
Other Number(s):
mp-8195
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; Ba2GeAs2; As-Ba-Ge
OSTI Identifier:
1307957
DOI:
https://doi.org/10.17188/1307957

Citation Formats

The Materials Project. Materials Data on Ba2GeAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307957.
The Materials Project. Materials Data on Ba2GeAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1307957
The Materials Project. 2020. "Materials Data on Ba2GeAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1307957. https://www.osti.gov/servlets/purl/1307957. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1307957,
title = {Materials Data on Ba2GeAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GeAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.29–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form edge-sharing BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.33–3.53 Å. Ge2+ is bonded in a bent 120 degrees geometry to two As3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.},
doi = {10.17188/1307957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}