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Title: Materials Data on Ba3(NaSb2)2 by Materials Project

Abstract

Na2Ba3Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to five Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.21–3.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.39–3.60 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.60–4.00 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–4.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.60 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinatemore » geometry to three Na1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. In the third Sb2- site, Sb2- is bonded in a 9-coordinate geometry to two Na1+, six Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1228324
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(NaSb2)2; Ba-Na-Sb
OSTI Identifier:
1656407
DOI:
https://doi.org/10.17188/1656407

Citation Formats

The Materials Project. Materials Data on Ba3(NaSb2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656407.
The Materials Project. Materials Data on Ba3(NaSb2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656407
The Materials Project. 2020. "Materials Data on Ba3(NaSb2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656407. https://www.osti.gov/servlets/purl/1656407. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1656407,
title = {Materials Data on Ba3(NaSb2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ba3Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to five Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.21–3.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Na–Sb bond distances ranging from 3.39–3.60 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.60–4.00 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb2- atoms to form a mixture of distorted corner, edge, and face-sharing BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–4.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.60 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Na1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. In the third Sb2- site, Sb2- is bonded in a 9-coordinate geometry to two Na1+, six Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to three Na1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.},
doi = {10.17188/1656407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}