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Title: Materials Data on Ba13Si6(Sn4As11)2 by Materials Project

Abstract

Ba13Si6(Sn4As11)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.45–3.98 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with four equivalent SiAs4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.89 Å) Ba–As bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Sn–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra and corners with three equivalent SiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Si–As bond lengths are 2.38 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedralmore » geometry to four equivalent As3- atoms. All Si–As bond lengths are 2.40 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to three Ba2+, two equivalent Sn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsBa3SiSn2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn2+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Si4+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+, one Sn2+, and one Si4+ atom. In the fifth As3- site, As3- is bonded to four Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing AsBa4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°.« less

Publication Date:
Other Number(s):
mp-1197065
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; Ba13Si6(Sn4As11)2; As-Ba-Si-Sn
OSTI Identifier:
1752793
DOI:
https://doi.org/10.17188/1752793

Citation Formats

The Materials Project. Materials Data on Ba13Si6(Sn4As11)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752793.
The Materials Project. Materials Data on Ba13Si6(Sn4As11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752793
The Materials Project. 2020. "Materials Data on Ba13Si6(Sn4As11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752793. https://www.osti.gov/servlets/purl/1752793. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752793,
title = {Materials Data on Ba13Si6(Sn4As11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba13Si6(Sn4As11)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.45–3.98 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with four equivalent SiAs4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.89 Å) Ba–As bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Sn–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra and corners with three equivalent SiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Si–As bond lengths are 2.38 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four equivalent As3- atoms. All Si–As bond lengths are 2.40 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to three Ba2+, two equivalent Sn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsBa3SiSn2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn2+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Si4+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+, one Sn2+, and one Si4+ atom. In the fifth As3- site, As3- is bonded to four Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing AsBa4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°.},
doi = {10.17188/1752793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}