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Title: Materials Data on Ba3(SiAs2)2 by Materials Project

Abstract

Ba3(SiAs2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with four equivalent SiSiAs3 tetrahedra, edges with nine BaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–As bond distances ranging from 3.31–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with eight equivalent SiSiAs3 tetrahedra, and edges with nine BaAs6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–As bond distances ranging from 3.33–3.56 Å. In the third Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with six equivalent SiSiAs3 tetrahedra, edges with eight BaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–As bond distances ranging from 3.28–3.61 Å. Si is bonded to one Simore » and three As+1.50- atoms to form SiSiAs3 tetrahedra that share corners with three AsBa4Si2 octahedra, corners with nine BaAs6 octahedra, edges with two BaAs6 octahedra, and an edgeedge with one SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 16–81°. The Si–Si bond length is 2.41 Å. There are one shorter (2.38 Å) and two longer (2.44 Å) Si–As bond lengths. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to four Ba2+ and two equivalent Si atoms to form distorted AsBa4Si2 octahedra that share corners with eight AsBa4Si2 octahedra, corners with two equivalent SiSiAs3 tetrahedra, and edges with eight AsBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–97°. In the second As+1.50- site, As+1.50- is bonded to five Ba2+ and one Si atom to form AsBa5Si octahedra that share corners with seven AsBa4Si2 octahedra, a cornercorner with one SiSiAs3 tetrahedra, and edges with ten AsBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–94°.« less

Publication Date:
Other Number(s):
mp-11692
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; Ba3(SiAs2)2; As-Ba-Si
OSTI Identifier:
1188284
DOI:
https://doi.org/10.17188/1188284

Citation Formats

The Materials Project. Materials Data on Ba3(SiAs2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188284.
The Materials Project. Materials Data on Ba3(SiAs2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1188284
The Materials Project. 2020. "Materials Data on Ba3(SiAs2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1188284. https://www.osti.gov/servlets/purl/1188284. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1188284,
title = {Materials Data on Ba3(SiAs2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(SiAs2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with four equivalent SiSiAs3 tetrahedra, edges with nine BaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–As bond distances ranging from 3.31–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with eight equivalent SiSiAs3 tetrahedra, and edges with nine BaAs6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–As bond distances ranging from 3.33–3.56 Å. In the third Ba2+ site, Ba2+ is bonded to six As+1.50- atoms to form BaAs6 octahedra that share corners with four BaAs6 octahedra, corners with six equivalent SiSiAs3 tetrahedra, edges with eight BaAs6 octahedra, and edges with two equivalent SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–As bond distances ranging from 3.28–3.61 Å. Si is bonded to one Si and three As+1.50- atoms to form SiSiAs3 tetrahedra that share corners with three AsBa4Si2 octahedra, corners with nine BaAs6 octahedra, edges with two BaAs6 octahedra, and an edgeedge with one SiSiAs3 tetrahedra. The corner-sharing octahedra tilt angles range from 16–81°. The Si–Si bond length is 2.41 Å. There are one shorter (2.38 Å) and two longer (2.44 Å) Si–As bond lengths. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to four Ba2+ and two equivalent Si atoms to form distorted AsBa4Si2 octahedra that share corners with eight AsBa4Si2 octahedra, corners with two equivalent SiSiAs3 tetrahedra, and edges with eight AsBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–97°. In the second As+1.50- site, As+1.50- is bonded to five Ba2+ and one Si atom to form AsBa5Si octahedra that share corners with seven AsBa4Si2 octahedra, a cornercorner with one SiSiAs3 tetrahedra, and edges with ten AsBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–94°.},
doi = {10.17188/1188284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}