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Title: Materials Data on Ba5Sb4 by Materials Project

Abstract

Ba5Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.91 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.72 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distortedmore » edge and corner-sharing SbBa7 pentagonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17399
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; Ba5Sb4; Ba-Sb
OSTI Identifier:
1192487
DOI:
https://doi.org/10.17188/1192487

Citation Formats

The Materials Project. Materials Data on Ba5Sb4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192487.
The Materials Project. Materials Data on Ba5Sb4 by Materials Project. United States. doi:https://doi.org/10.17188/1192487
The Materials Project. 2020. "Materials Data on Ba5Sb4 by Materials Project". United States. doi:https://doi.org/10.17188/1192487. https://www.osti.gov/servlets/purl/1192487. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192487,
title = {Materials Data on Ba5Sb4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.91 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.72 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom.},
doi = {10.17188/1192487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}