skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba4SiAs4 by Materials Project

Abstract

Ba4SiAs4 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 SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. All Ba–As bond lengths are 3.44 Å. 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 SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Ba–As bond distances ranging from 3.40–3.46 Å. 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 equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–As bond lengths are 2.43 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atomsmore » to form SiAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Si–As bond lengths are 2.44 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-14001
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; Ba4SiAs4; As-Ba-Si
OSTI Identifier:
1189873
DOI:
https://doi.org/10.17188/1189873

Citation Formats

The Materials Project. Materials Data on Ba4SiAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189873.
The Materials Project. Materials Data on Ba4SiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1189873
The Materials Project. 2020. "Materials Data on Ba4SiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1189873. https://www.osti.gov/servlets/purl/1189873. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1189873,
title = {Materials Data on Ba4SiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4SiAs4 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 SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. All Ba–As bond lengths are 3.44 Å. 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 SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Ba–As bond distances ranging from 3.40–3.46 Å. 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 equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–As bond lengths are 2.43 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Si–As bond lengths are 2.44 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom.},
doi = {10.17188/1189873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}