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Title: Materials Data on ErSI by Materials Project

Abstract

ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ 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 Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharingmore » IEr6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Er3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1212974
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; ErSI; Er-I-S
OSTI Identifier:
1747257
DOI:
https://doi.org/10.17188/1747257

Citation Formats

The Materials Project. Materials Data on ErSI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747257.
The Materials Project. Materials Data on ErSI by Materials Project. United States. doi:https://doi.org/10.17188/1747257
The Materials Project. 2020. "Materials Data on ErSI by Materials Project". United States. doi:https://doi.org/10.17188/1747257. https://www.osti.gov/servlets/purl/1747257. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1747257,
title = {Materials Data on ErSI by Materials Project},
author = {The Materials Project},
abstractNote = {ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ 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 Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Er3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra.},
doi = {10.17188/1747257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}