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Title: Materials Data on YSI by Materials Project

Abstract

YSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Y–S bond lengths. There are two shorter (3.64 Å) and four longer (3.68 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Y–S bond lengths are 2.62 Å. All Y–I bond lengths are 3.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Y3+ and six I1- atoms. There are four shorter (3.68 Å) and two longer (3.69 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Y3+ 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 Y3+ and six S2- atoms to form a mixture of distorted edge andmore » face-sharing IY6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Y3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1207611
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; YSI; I-S-Y
OSTI Identifier:
1721968
DOI:
https://doi.org/10.17188/1721968

Citation Formats

The Materials Project. Materials Data on YSI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1721968.
The Materials Project. Materials Data on YSI by Materials Project. United States. doi:https://doi.org/10.17188/1721968
The Materials Project. 2020. "Materials Data on YSI by Materials Project". United States. doi:https://doi.org/10.17188/1721968. https://www.osti.gov/servlets/purl/1721968. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1721968,
title = {Materials Data on YSI by Materials Project},
author = {The Materials Project},
abstractNote = {YSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Y–S bond lengths. There are two shorter (3.64 Å) and four longer (3.68 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Y–S bond lengths are 2.62 Å. All Y–I bond lengths are 3.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Y3+ and six I1- atoms. There are four shorter (3.68 Å) and two longer (3.69 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Y3+ 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 Y3+ and six S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Y3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra.},
doi = {10.17188/1721968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}