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

Abstract

Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.22 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 48–61°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 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 48–61°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 squaremore » pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-17597
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; Ca(ScS2)2; Ca-S-Sc
OSTI Identifier:
1183753
DOI:
https://doi.org/10.17188/1183753

Citation Formats

The Materials Project. Materials Data on Ca(ScS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183753.
The Materials Project. Materials Data on Ca(ScS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1183753
The Materials Project. 2020. "Materials Data on Ca(ScS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1183753. https://www.osti.gov/servlets/purl/1183753. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1183753,
title = {Materials Data on Ca(ScS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.22 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 48–61°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 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 48–61°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids.},
doi = {10.17188/1183753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}