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Title: Materials Data on Ba(ScTe2)2 by Materials Project

Abstract

BaSc2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.52–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.91–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.93–3.03 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sc3+ atoms.more » In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-17501
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; Ba(ScTe2)2; Ba-Sc-Te
OSTI Identifier:
1192545
DOI:
https://doi.org/10.17188/1192545

Citation Formats

The Materials Project. Materials Data on Ba(ScTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192545.
The Materials Project. Materials Data on Ba(ScTe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192545
The Materials Project. 2020. "Materials Data on Ba(ScTe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192545. https://www.osti.gov/servlets/purl/1192545. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192545,
title = {Materials Data on Ba(ScTe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSc2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.52–3.65 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.91–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sc–Te bond distances ranging from 2.93–3.03 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sc3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sc3 square pyramids.},
doi = {10.17188/1192545},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}