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Title: Materials Data on Sr4GeAs4 by Materials Project

Abstract

Sr4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Sr–As bond distances ranging from 3.17–3.37 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are three shorter (3.21 Å) and three longer (3.37 Å) Sr–As bond lengths. 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 SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Ge–As bond lengths are 2.48 Å. In the second Ge4+ site,more » Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–As bond lengths are 2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1201546
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr4GeAs4; As-Ge-Sr
OSTI Identifier:
1751780
DOI:
https://doi.org/10.17188/1751780

Citation Formats

The Materials Project. Materials Data on Sr4GeAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751780.
The Materials Project. Materials Data on Sr4GeAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1751780
The Materials Project. 2020. "Materials Data on Sr4GeAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1751780. https://www.osti.gov/servlets/purl/1751780. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751780,
title = {Materials Data on Sr4GeAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Sr–As bond distances ranging from 3.17–3.37 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are three shorter (3.21 Å) and three longer (3.37 Å) Sr–As bond lengths. 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 SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Ge–As bond lengths are 2.48 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–As bond lengths are 2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids.},
doi = {10.17188/1751780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}