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Title: Materials Data on Ba3(SnAs2)2 by Materials Project

Abstract

Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shortermore » (2.69 Å) and two longer (2.71 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form AsBa4Sn2 octahedra that share corners with eight AsBa5Sn octahedra and edges with eight AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°. In the second As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form AsBa5Sn octahedra that share corners with seven AsBa4Sn2 octahedra and edges with ten AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the fourth As3- site, As3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°.« less

Authors:
Publication Date:
Other Number(s):
mp-17470
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; Ba3(SnAs2)2; As-Ba-Sn
OSTI Identifier:
1192524
DOI:
https://doi.org/10.17188/1192524

Citation Formats

The Materials Project. Materials Data on Ba3(SnAs2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192524.
The Materials Project. Materials Data on Ba3(SnAs2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192524
The Materials Project. 2020. "Materials Data on Ba3(SnAs2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192524. https://www.osti.gov/servlets/purl/1192524. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192524,
title = {Materials Data on Ba3(SnAs2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(SnAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–As bond distances ranging from 3.37–3.53 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ba–As bond distances ranging from 3.30–3.50 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ba–As bond distances ranging from 3.34–3.57 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Sn–As bond distances ranging from 2.63–2.74 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form AsBa4Sn2 octahedra that share corners with eight AsBa5Sn octahedra and edges with eight AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°. In the second As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third As3- site, As3- is bonded to five Ba2+ and one Sn3+ atom to form AsBa5Sn octahedra that share corners with seven AsBa4Sn2 octahedra and edges with ten AsBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the fourth As3- site, As3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing AsBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 6–92°.},
doi = {10.17188/1192524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}