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Title: Materials Data on Ba2Sb3 by Materials Project

Abstract

Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–4.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.60–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded to eight Sb+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSb8 hexagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.56–3.78 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.93more » Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.91 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms.« less

Publication Date:
Other Number(s):
mp-16922
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; Ba2Sb3; Ba-Sb
OSTI Identifier:
1192241
DOI:
https://doi.org/10.17188/1192241

Citation Formats

The Materials Project. Materials Data on Ba2Sb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192241.
The Materials Project. Materials Data on Ba2Sb3 by Materials Project. United States. doi:https://doi.org/10.17188/1192241
The Materials Project. 2020. "Materials Data on Ba2Sb3 by Materials Project". United States. doi:https://doi.org/10.17188/1192241. https://www.osti.gov/servlets/purl/1192241. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192241,
title = {Materials Data on Ba2Sb3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–4.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+1.33- atoms. There are a spread of Ba–Sb bond distances ranging from 3.60–3.80 Å. In the fourth Ba2+ site, Ba2+ is bonded to eight Sb+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSb8 hexagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.56–3.78 Å. There are six inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.93 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to six Ba2+ and one Sb+1.33- atom. The Sb–Sb bond length is 2.91 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 2.92 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms. The Sb–Sb bond length is 3.08 Å. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb+1.33- atoms.},
doi = {10.17188/1192241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}