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Title: Materials Data on Ba3Sb2Se7 by Materials Project

Abstract

Ba3Sb2Se7 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 in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.58 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the second Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second Se2- site, Se2- is bondedmore » in a 6-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Sb4+, and one Se2- atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb4+ atom. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids.« less

Publication Date:
Other Number(s):
mp-1194583
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; Ba3Sb2Se7; Ba-Sb-Se
OSTI Identifier:
1694531
DOI:
https://doi.org/10.17188/1694531

Citation Formats

The Materials Project. Materials Data on Ba3Sb2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694531.
The Materials Project. Materials Data on Ba3Sb2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1694531
The Materials Project. 2020. "Materials Data on Ba3Sb2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1694531. https://www.osti.gov/servlets/purl/1694531. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1694531,
title = {Materials Data on Ba3Sb2Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sb2Se7 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 in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.58 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the second Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.74 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sb4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Sb4+, and one Se2- atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb4+ atom. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids. In the seventh Se2- site, Se2- is bonded to four Ba2+ and one Sb4+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4Sb square pyramids.},
doi = {10.17188/1694531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}