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Title: Materials Data on Y3CuSnS7 by Materials Project

Abstract

Y3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Cu1+ atom.

Publication Date:
Other Number(s):
mp-17747
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; Y3CuSnS7; Cu-S-Sn-Y
OSTI Identifier:
1192669
DOI:
https://doi.org/10.17188/1192669

Citation Formats

The Materials Project. Materials Data on Y3CuSnS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192669.
The Materials Project. Materials Data on Y3CuSnS7 by Materials Project. United States. doi:https://doi.org/10.17188/1192669
The Materials Project. 2020. "Materials Data on Y3CuSnS7 by Materials Project". United States. doi:https://doi.org/10.17188/1192669. https://www.osti.gov/servlets/purl/1192669. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192669,
title = {Materials Data on Y3CuSnS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Y3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Cu1+ atom.},
doi = {10.17188/1192669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}