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Title: Materials Data on Sr4SiAs4 by Materials Project

Abstract

Sr4SiAs4 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 SiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Sr–As bond distances ranging from 3.18–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent SiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are three shorter (3.22 Å) and three longer (3.32 Å) Sr–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Si–As bond lengths are 2.40 Å. In the second Si4+more » site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196120
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; Sr4SiAs4; As-Si-Sr
OSTI Identifier:
1738671
DOI:
https://doi.org/10.17188/1738671

Citation Formats

The Materials Project. Materials Data on Sr4SiAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738671.
The Materials Project. Materials Data on Sr4SiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1738671
The Materials Project. 2020. "Materials Data on Sr4SiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1738671. https://www.osti.gov/servlets/purl/1738671. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738671,
title = {Materials Data on Sr4SiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4SiAs4 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 SiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Sr–As bond distances ranging from 3.18–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent SiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are three shorter (3.22 Å) and three longer (3.32 Å) Sr–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Si–As bond lengths are 2.40 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4+ atom.},
doi = {10.17188/1738671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}