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Title: Materials Data on Lu5(Co2Si7)2 by Materials Project

Abstract

Lu5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.86–3.06 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.85–3.06 Å. In the third Lu3+ site, Lu3+ is bonded to twelve Si+1.71- atoms to form LuSi12 cuboctahedra that share corners with four equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent LuSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.48 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in amore » 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.30 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 1-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Lu3+ and two Si+1.71- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Lu3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Lu3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17460
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; Lu5(Co2Si7)2; Co-Lu-Si
OSTI Identifier:
1192517
DOI:
https://doi.org/10.17188/1192517

Citation Formats

The Materials Project. Materials Data on Lu5(Co2Si7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192517.
The Materials Project. Materials Data on Lu5(Co2Si7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192517
The Materials Project. 2020. "Materials Data on Lu5(Co2Si7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192517. https://www.osti.gov/servlets/purl/1192517. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192517,
title = {Materials Data on Lu5(Co2Si7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.86–3.06 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.85–3.06 Å. In the third Lu3+ site, Lu3+ is bonded to twelve Si+1.71- atoms to form LuSi12 cuboctahedra that share corners with four equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent LuSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.48 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.30 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 1-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Lu3+ and two Si+1.71- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Lu3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Lu3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms.},
doi = {10.17188/1192517},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}