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Title: Materials Data on Er2Sc3Si4 by Materials Project

Abstract

Er2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.78–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

Authors:
Publication Date:
Other Number(s):
mp-1212960
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; Er2Sc3Si4; Er-Sc-Si
OSTI Identifier:
1731207
DOI:
https://doi.org/10.17188/1731207

Citation Formats

The Materials Project. Materials Data on Er2Sc3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731207.
The Materials Project. Materials Data on Er2Sc3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1731207
The Materials Project. 2020. "Materials Data on Er2Sc3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1731207. https://www.osti.gov/servlets/purl/1731207. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731207,
title = {Materials Data on Er2Sc3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.78–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.},
doi = {10.17188/1731207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}