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Title: Materials Data on Ba4GeAs4 by Materials Project

Abstract

Ba4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are three shorter (3.43 Å) and three longer (3.47 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–As bond lengths are 2.51 Å. In the second Ge4+ site, Ge4+more » is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Ge–As bond lengths are 2.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-14002
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; Ba4GeAs4; As-Ba-Ge
OSTI Identifier:
1189874
DOI:
https://doi.org/10.17188/1189874

Citation Formats

The Materials Project. Materials Data on Ba4GeAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189874.
The Materials Project. Materials Data on Ba4GeAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1189874
The Materials Project. 2020. "Materials Data on Ba4GeAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1189874. https://www.osti.gov/servlets/purl/1189874. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1189874,
title = {Materials Data on Ba4GeAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are three shorter (3.43 Å) and three longer (3.47 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–As bond lengths are 2.51 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Ge–As bond lengths are 2.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids.},
doi = {10.17188/1189874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}