skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba5Sb4 by Materials Project

Abstract

Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, 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 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first 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 second 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.

Authors:
Publication Date:
Other Number(s):
mp-10089
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; Ba5Sb4; Ba-Sb
OSTI Identifier:
1185109
DOI:
10.17188/1185109

Citation Formats

Persson, Kristin. Materials Data on Ba5Sb4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1185109.
Persson, Kristin. Materials Data on Ba5Sb4 by Materials Project. United States. doi:10.17188/1185109.
Persson, Kristin. 2020. "Materials Data on Ba5Sb4 by Materials Project". United States. doi:10.17188/1185109. https://www.osti.gov/servlets/purl/1185109. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1185109,
title = {Materials Data on Ba5Sb4 by Materials Project},
author = {Persson, Kristin},
abstractNote = {Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, 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 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first 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 second 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.},
doi = {10.17188/1185109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: