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Title: Materials Data on Sc2S3 by Materials Project

Abstract

Sc2S3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-401
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; Sc2S3; S-Sc
OSTI Identifier:
1207727
DOI:
10.17188/1207727

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207727.
Persson, Kristin, & Project, Materials. Materials Data on Sc2S3 by Materials Project. United States. doi:10.17188/1207727.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc2S3 by Materials Project". United States. doi:10.17188/1207727. https://www.osti.gov/servlets/purl/1207727. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1207727,
title = {Materials Data on Sc2S3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc2S3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sc–S bond distances ranging from 2.57–2.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.},
doi = {10.17188/1207727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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