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Title: Materials Data on Sc2S3 by Materials Project

Abstract

Sc2S3 is Corundum-like structured and crystallizes in the orthorhombic Pna2_1 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 distorted edge and corner-sharing ScS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Sc–S bond distances ranging from 2.60–2.78 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 47–51°. There are a spread of Sc–S bond distances ranging from 2.49–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the third S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1105836
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:
1685515
DOI:
https://doi.org/10.17188/1685515

Citation Formats

The Materials Project. Materials Data on Sc2S3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1685515.
The Materials Project. Materials Data on Sc2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1685515
The Materials Project. 2018. "Materials Data on Sc2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1685515. https://www.osti.gov/servlets/purl/1685515. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1685515,
title = {Materials Data on Sc2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2S3 is Corundum-like structured and crystallizes in the orthorhombic Pna2_1 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 distorted edge and corner-sharing ScS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Sc–S bond distances ranging from 2.60–2.78 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 47–51°. There are a spread of Sc–S bond distances ranging from 2.49–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids. In the third S2- site, S2- is bonded to four Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSc4 trigonal pyramids.},
doi = {10.17188/1685515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}