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Title: Materials Data on Ba4GeP4 by Materials Project

Abstract

Ba4GeP4 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 P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–P bond distances ranging from 3.31–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (3.35 Å) and three longer (3.39 Å) Ba–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. All Ge–P bond lengths are 2.41 Å. In the second Ge4+more » site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve equivalent BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–P bond lengths are 2.39 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge4+ atom. In the second P3- site, P3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing PBa6Ge pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-14215
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; Ba4GeP4; Ba-Ge-P
OSTI Identifier:
1190561
DOI:
10.17188/1190561

Citation Formats

The Materials Project. Materials Data on Ba4GeP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190561.
The Materials Project. Materials Data on Ba4GeP4 by Materials Project. United States. doi:10.17188/1190561.
The Materials Project. 2020. "Materials Data on Ba4GeP4 by Materials Project". United States. doi:10.17188/1190561. https://www.osti.gov/servlets/purl/1190561. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1190561,
title = {Materials Data on Ba4GeP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4GeP4 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 P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–P bond distances ranging from 3.31–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (3.35 Å) and three longer (3.39 Å) Ba–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. All Ge–P bond lengths are 2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve equivalent BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–P bond lengths are 2.39 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge4+ atom. In the second P3- site, P3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing PBa6Ge pentagonal bipyramids.},
doi = {10.17188/1190561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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