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Title: Materials Data on LuGa5Co by Materials Project

Abstract

LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bondedmore » in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1025155
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; LuGa5Co; Co-Ga-Lu
OSTI Identifier:
1355643
DOI:
https://doi.org/10.17188/1355643

Citation Formats

The Materials Project. Materials Data on LuGa5Co by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355643.
The Materials Project. Materials Data on LuGa5Co by Materials Project. United States. doi:https://doi.org/10.17188/1355643
The Materials Project. 2020. "Materials Data on LuGa5Co by Materials Project". United States. doi:https://doi.org/10.17188/1355643. https://www.osti.gov/servlets/purl/1355643. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1355643,
title = {Materials Data on LuGa5Co by Materials Project},
author = {The Materials Project},
abstractNote = {LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra.},
doi = {10.17188/1355643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}