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Title: Materials Data on Sc5(Co2Si5)2 by Materials Project

Abstract

Sc5Co4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to twelve Si+1.60- atoms to form ScSi12 cuboctahedra that share corners with eight equivalent CoSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent CoSi5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.03 Å) Sc–Si bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight Si+1.60- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent CoSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent CoSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.69–2.84 Å. In the third Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.60- atoms. There are a spread of Sc–Si bond distances ranging from 2.97–3.07 Å. Co+1.50+ is bonded to five Si+1.60- atoms to form distorted CoSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent CoSi5 trigonalmore » bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.22–2.35 Å. There are three inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Co+1.50+, and one Si+1.60- atom. The Si–Si bond length is 2.33 Å. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five Sc2+, two equivalent Co+1.50+, and three Si+1.60- atoms. There are one shorter (2.47 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four Sc2+, two equivalent Co+1.50+, and four Si+1.60- atoms. Both Si–Si bond lengths are 2.79 Å.« less

Publication Date:
Other Number(s):
mp-542493
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; Sc5(Co2Si5)2; Co-Sc-Si
OSTI Identifier:
1266556
DOI:
10.17188/1266556

Citation Formats

The Materials Project. Materials Data on Sc5(Co2Si5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266556.
The Materials Project. Materials Data on Sc5(Co2Si5)2 by Materials Project. United States. doi:10.17188/1266556.
The Materials Project. 2020. "Materials Data on Sc5(Co2Si5)2 by Materials Project". United States. doi:10.17188/1266556. https://www.osti.gov/servlets/purl/1266556. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266556,
title = {Materials Data on Sc5(Co2Si5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc5Co4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to twelve Si+1.60- atoms to form ScSi12 cuboctahedra that share corners with eight equivalent CoSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent CoSi5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.03 Å) Sc–Si bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight Si+1.60- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent CoSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent CoSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.69–2.84 Å. In the third Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.60- atoms. There are a spread of Sc–Si bond distances ranging from 2.97–3.07 Å. Co+1.50+ is bonded to five Si+1.60- atoms to form distorted CoSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent CoSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.22–2.35 Å. There are three inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Co+1.50+, and one Si+1.60- atom. The Si–Si bond length is 2.33 Å. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five Sc2+, two equivalent Co+1.50+, and three Si+1.60- atoms. There are one shorter (2.47 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four Sc2+, two equivalent Co+1.50+, and four Si+1.60- atoms. Both Si–Si bond lengths are 2.79 Å.},
doi = {10.17188/1266556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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