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Title: Materials Data on ErScS3 by Materials Project

Abstract

ErScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–2.90 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sc–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1190244
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; ErScS3; Er-S-Sc
OSTI Identifier:
1698470
DOI:
https://doi.org/10.17188/1698470

Citation Formats

The Materials Project. Materials Data on ErScS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698470.
The Materials Project. Materials Data on ErScS3 by Materials Project. United States. doi:https://doi.org/10.17188/1698470
The Materials Project. 2020. "Materials Data on ErScS3 by Materials Project". United States. doi:https://doi.org/10.17188/1698470. https://www.osti.gov/servlets/purl/1698470. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698470,
title = {Materials Data on ErScS3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–2.90 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sc–S bond distances ranging from 2.52–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SEr2Sc2 trigonal pyramids.},
doi = {10.17188/1698470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}