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Title: Materials Data on Sc3(Si2Ni)2 by Materials Project

Abstract

Sc3(NiSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.85 Å. In the second Sc2+ site, Sc2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.83–3.02 Å. In the third Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.15 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to five Si2- atoms to form distorted NiSi5 square pyramids that share corners with two equivalent NiSi5 square pyramids, a cornercorner with one NiSi4 tetrahedra, and edges with two equivalent NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.33–2.42 Å. In the second Ni1+ site, Ni1+ is bonded to four Si2- atoms to form NiSi4 tetrahedra that share a cornercorner with one NiSi5 square pyramid, corners with two equivalent NiSi4 tetrahedra, and edges with two equivalent NiSi4 tetrahedra. Theremore » are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, two Ni1+, and one Si2- atom. The Si–Si bond length is 2.41 Å. In the second Si2- site, Si2- is bonded in a 1-coordinate geometry to four Sc2+, three equivalent Ni1+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to six Sc2+, three equivalent Ni1+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, one Ni1+, and two Si2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542486
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; Sc3(Si2Ni)2; Ni-Sc-Si
OSTI Identifier:
1266554
DOI:
10.17188/1266554

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sc3(Si2Ni)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266554.
Persson, Kristin, & Project, Materials. Materials Data on Sc3(Si2Ni)2 by Materials Project. United States. doi:10.17188/1266554.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sc3(Si2Ni)2 by Materials Project". United States. doi:10.17188/1266554. https://www.osti.gov/servlets/purl/1266554. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266554,
title = {Materials Data on Sc3(Si2Ni)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc3(NiSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.85 Å. In the second Sc2+ site, Sc2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.83–3.02 Å. In the third Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.15 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to five Si2- atoms to form distorted NiSi5 square pyramids that share corners with two equivalent NiSi5 square pyramids, a cornercorner with one NiSi4 tetrahedra, and edges with two equivalent NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.33–2.42 Å. In the second Ni1+ site, Ni1+ is bonded to four Si2- atoms to form NiSi4 tetrahedra that share a cornercorner with one NiSi5 square pyramid, corners with two equivalent NiSi4 tetrahedra, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, two Ni1+, and one Si2- atom. The Si–Si bond length is 2.41 Å. In the second Si2- site, Si2- is bonded in a 1-coordinate geometry to four Sc2+, three equivalent Ni1+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to six Sc2+, three equivalent Ni1+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, one Ni1+, and two Si2- atoms.},
doi = {10.17188/1266554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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