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Title: Materials Data on Ba5Cd2(Sb2O)2 by Materials Project

Abstract

Ba5Cd2(Sb2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to six Sb+2.50- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.53–3.80 Å. The Ba–O bond length is 2.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Sb+2.50- and three equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.76–4.00 Å. There are two shorter (2.70 Å) and one longer (3.10 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent Sb+2.50- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.51 Å. Both Ba–O bond lengths are 2.90 Å. Cd2+ is bonded to four Sb+2.50- atoms to form a mixture of edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.00 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent Cd2+ atoms. In the second Sb+2.50- site, Sb+2.50-more » is bonded in a 9-coordinate geometry to seven Ba2+, one Cd2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to five Ba2+ atoms to form a mixture of edge and corner-sharing OBa5 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1104876
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; Ba5Cd2(Sb2O)2; Ba-Cd-O-Sb
OSTI Identifier:
1717075
DOI:
https://doi.org/10.17188/1717075

Citation Formats

The Materials Project. Materials Data on Ba5Cd2(Sb2O)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1717075.
The Materials Project. Materials Data on Ba5Cd2(Sb2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1717075
The Materials Project. 2018. "Materials Data on Ba5Cd2(Sb2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1717075. https://www.osti.gov/servlets/purl/1717075. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1717075,
title = {Materials Data on Ba5Cd2(Sb2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Cd2(Sb2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to six Sb+2.50- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.53–3.80 Å. The Ba–O bond length is 2.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Sb+2.50- and three equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.76–4.00 Å. There are two shorter (2.70 Å) and one longer (3.10 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent Sb+2.50- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.51 Å. Both Ba–O bond lengths are 2.90 Å. Cd2+ is bonded to four Sb+2.50- atoms to form a mixture of edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.87–3.00 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent Cd2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to seven Ba2+, one Cd2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to five Ba2+ atoms to form a mixture of edge and corner-sharing OBa5 trigonal bipyramids.},
doi = {10.17188/1717075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}