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Title: Materials Data on TbSI by Materials Project

Abstract

TbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. All Tb–S bond lengths are 2.63 Å. There are a spread of Tb–I bond distances ranging from 3.64–3.68 Å. In the second Tb3+ site, Tb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tb–S bond lengths are 2.63 Å. All Tb–I bond lengths are 3.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tb3+ and six I1- atoms. There are four shorter (3.67 Å) and two longer (3.68 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tb3+ and six S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra. In the second I1- site,more » I1- is bonded to six equivalent Tb3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1208330
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; TbSI; I-S-Tb
OSTI Identifier:
1714802
DOI:
https://doi.org/10.17188/1714802

Citation Formats

The Materials Project. Materials Data on TbSI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714802.
The Materials Project. Materials Data on TbSI by Materials Project. United States. doi:https://doi.org/10.17188/1714802
The Materials Project. 2020. "Materials Data on TbSI by Materials Project". United States. doi:https://doi.org/10.17188/1714802. https://www.osti.gov/servlets/purl/1714802. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1714802,
title = {Materials Data on TbSI by Materials Project},
author = {The Materials Project},
abstractNote = {TbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. All Tb–S bond lengths are 2.63 Å. There are a spread of Tb–I bond distances ranging from 3.64–3.68 Å. In the second Tb3+ site, Tb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tb–S bond lengths are 2.63 Å. All Tb–I bond lengths are 3.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tb3+ and six I1- atoms. There are four shorter (3.67 Å) and two longer (3.68 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tb3+ and six S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tb3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra.},
doi = {10.17188/1714802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}