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Title: Materials Data on Nd(ScSi)4 by Materials Project

Abstract

Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first 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 2.71–2.83 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 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in amore » 9-coordinate geometry to one Nd, seven Sc, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Nd, five Sc, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom.« less

Publication Date:
Other Number(s):
mp-1220582
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; Nd(ScSi)4; Nd-Sc-Si
OSTI Identifier:
1719430
DOI:
https://doi.org/10.17188/1719430

Citation Formats

The Materials Project. Materials Data on Nd(ScSi)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719430.
The Materials Project. Materials Data on Nd(ScSi)4 by Materials Project. United States. doi:https://doi.org/10.17188/1719430
The Materials Project. 2020. "Materials Data on Nd(ScSi)4 by Materials Project". United States. doi:https://doi.org/10.17188/1719430. https://www.osti.gov/servlets/purl/1719430. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1719430,
title = {Materials Data on Nd(ScSi)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 2.93–3.24 Å. There are four inequivalent Sc sites. In the first 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 2.71–2.83 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 2.75–2.86 Å. In the third Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–3.00 Å. In the fourth Sc site, Sc is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Sc–Si bond distances ranging from 2.86–3.02 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Nd, seven Sc, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Nd, five Sc, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Nd, six Sc, and one Si atom.},
doi = {10.17188/1719430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}