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Title: Materials Data on YScS3 by Materials Project

Abstract

YScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are two shorter (2.54 Å) and four longer (2.58 Å) Sc–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SY2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sc3+ atoms.

Publication Date:
Other Number(s):
mp-7792
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; YScS3; S-Sc-Y
OSTI Identifier:
1306123
DOI:
10.17188/1306123

Citation Formats

The Materials Project. Materials Data on YScS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306123.
The Materials Project. Materials Data on YScS3 by Materials Project. United States. doi:10.17188/1306123.
The Materials Project. 2020. "Materials Data on YScS3 by Materials Project". United States. doi:10.17188/1306123. https://www.osti.gov/servlets/purl/1306123. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1306123,
title = {Materials Data on YScS3 by Materials Project},
author = {The Materials Project},
abstractNote = {YScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.91 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are two shorter (2.54 Å) and four longer (2.58 Å) Sc–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SY2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1306123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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