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Title: Materials Data on Sr(ScS2)2 by Materials Project

Abstract

SrSc2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.20 Å. 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 octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 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 48–59°. There are a spread of Sc–S bond distances ranging from 2.57–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form amore » mixture of distorted edge and corner-sharing SSr2Sc3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17678
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; Sr(ScS2)2; S-Sc-Sr
OSTI Identifier:
1192623
DOI:
https://doi.org/10.17188/1192623

Citation Formats

The Materials Project. Materials Data on Sr(ScS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192623.
The Materials Project. Materials Data on Sr(ScS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192623
The Materials Project. 2020. "Materials Data on Sr(ScS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192623. https://www.osti.gov/servlets/purl/1192623. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192623,
title = {Materials Data on Sr(ScS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrSc2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.20 Å. 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 octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 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 48–59°. There are a spread of Sc–S bond distances ranging from 2.57–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.},
doi = {10.17188/1192623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}