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Title: Materials Data on TmSI by Materials Project

Abstract

TmSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tm–S bond lengths. There are a spread of Tm–I bond distances ranging from 3.60–3.65 Å. In the second Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tm–S bond lengths are 2.58 Å. All Tm–I bond lengths are 3.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tm3+ and six I1- atoms. There are four shorter (3.64 Å) and two longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tm3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tm3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6more » cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tm3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1207695
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; TmSI; I-S-Tm
OSTI Identifier:
1746786
DOI:
https://doi.org/10.17188/1746786

Citation Formats

The Materials Project. Materials Data on TmSI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746786.
The Materials Project. Materials Data on TmSI by Materials Project. United States. doi:https://doi.org/10.17188/1746786
The Materials Project. 2020. "Materials Data on TmSI by Materials Project". United States. doi:https://doi.org/10.17188/1746786. https://www.osti.gov/servlets/purl/1746786. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746786,
title = {Materials Data on TmSI by Materials Project},
author = {The Materials Project},
abstractNote = {TmSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tm–S bond lengths. There are a spread of Tm–I bond distances ranging from 3.60–3.65 Å. In the second Tm3+ site, Tm3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tm–S bond lengths are 2.58 Å. All Tm–I bond lengths are 3.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tm3+ and six I1- atoms. There are four shorter (3.64 Å) and two longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tm3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tm3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tm3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ITm6S6 cuboctahedra.},
doi = {10.17188/1746786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}