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Title: Materials Data on Lu3Ga8Cu3 by Materials Project

Abstract

Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent CuLu4Ga4Cu4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.14 Å) Lu–Cu bond lengths. There are four shorter (3.00 Å) and four longer (3.08 Å) Lu–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Lu, four equivalent Cu, and four equivalent Ga atoms to form distorted CuLu4Ga4Cu4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent CuLu4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Ga bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Cu, and six Ga atoms. There are two shorter (2.51 Å) andmore » four longer (2.65 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Cu, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Lu, one Cu, and four Ga atoms. The Ga–Ga bond length is 2.50 Å.« less

Publication Date:
Other Number(s):
mp-1104253
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; Lu3Ga8Cu3; Cu-Ga-Lu
OSTI Identifier:
1725064
DOI:
https://doi.org/10.17188/1725064

Citation Formats

The Materials Project. Materials Data on Lu3Ga8Cu3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1725064.
The Materials Project. Materials Data on Lu3Ga8Cu3 by Materials Project. United States. doi:https://doi.org/10.17188/1725064
The Materials Project. 2018. "Materials Data on Lu3Ga8Cu3 by Materials Project". United States. doi:https://doi.org/10.17188/1725064. https://www.osti.gov/servlets/purl/1725064. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1725064,
title = {Materials Data on Lu3Ga8Cu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent CuLu4Ga4Cu4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.14 Å) Lu–Cu bond lengths. There are four shorter (3.00 Å) and four longer (3.08 Å) Lu–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Lu, four equivalent Cu, and four equivalent Ga atoms to form distorted CuLu4Ga4Cu4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent CuLu4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Ga bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Cu, and six Ga atoms. There are two shorter (2.51 Å) and four longer (2.65 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Cu, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Lu, one Cu, and four Ga atoms. The Ga–Ga bond length is 2.50 Å.},
doi = {10.17188/1725064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}