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Title: Materials Data on Yb(Ga2Cu)4 by Materials Project

Abstract

Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight equivalent Cu and twelve Ga atoms to form distorted YbGa12Cu8 cuboctahedra that share faces with eight equivalent GaYb2Ga8Cu2 cuboctahedra and faces with sixteen CuYb2Ga4Cu6 cuboctahedra. All Yb–Cu bond lengths are 3.46 Å. There are eight shorter (3.13 Å) and four longer (3.15 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Cu and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.37 Å) Yb–Cu bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.13–3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two Yb, three Cu, and seven Ga atoms to form distorted CuYb2Ga7Cu3 cuboctahedra that share corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, corners with eight CuYb2Ga4Cu6 cuboctahedra, edges with two equivalent GaYb2Ga8Cu2 cuboctahedra, edges with four CuYb2Ga4Cu6 cuboctahedra, a faceface with one YbGa12Cu8 cuboctahedra, a faceface with one GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga7Cu3 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.57 Å)more » Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.62–2.74 Å. In the second Cu site, Cu is bonded to two equivalent Yb, six Cu, and four Ga atoms to form distorted CuYb2Ga4Cu6 cuboctahedra that share corners with four equivalent CuYb2Ga7Cu3 cuboctahedra, corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, edges with five CuYb2Ga4Cu6 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga4Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. There are two shorter (2.70 Å) and two longer (2.92 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to one Yb, three Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.09 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two Yb, two equivalent Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.76 Å. In the third Ga site, Ga is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form distorted GaYb2Ga8Cu2 cuboctahedra that share corners with two equivalent GaYb2Ga8Cu2 cuboctahedra, corners with twelve CuYb2Ga4Cu6 cuboctahedra, edges with four equivalent CuYb2Ga7Cu3 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with six CuYb2Ga7Cu3 cuboctahedra. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Cu, and seven Ga atoms. The Ga–Ga bond length is 2.72 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1200769
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; Yb(Ga2Cu)4; Cu-Ga-Yb
OSTI Identifier:
1746379
DOI:
https://doi.org/10.17188/1746379

Citation Formats

The Materials Project. Materials Data on Yb(Ga2Cu)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746379.
The Materials Project. Materials Data on Yb(Ga2Cu)4 by Materials Project. United States. doi:https://doi.org/10.17188/1746379
The Materials Project. 2020. "Materials Data on Yb(Ga2Cu)4 by Materials Project". United States. doi:https://doi.org/10.17188/1746379. https://www.osti.gov/servlets/purl/1746379. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746379,
title = {Materials Data on Yb(Ga2Cu)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight equivalent Cu and twelve Ga atoms to form distorted YbGa12Cu8 cuboctahedra that share faces with eight equivalent GaYb2Ga8Cu2 cuboctahedra and faces with sixteen CuYb2Ga4Cu6 cuboctahedra. All Yb–Cu bond lengths are 3.46 Å. There are eight shorter (3.13 Å) and four longer (3.15 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Cu and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.37 Å) Yb–Cu bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.13–3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two Yb, three Cu, and seven Ga atoms to form distorted CuYb2Ga7Cu3 cuboctahedra that share corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, corners with eight CuYb2Ga4Cu6 cuboctahedra, edges with two equivalent GaYb2Ga8Cu2 cuboctahedra, edges with four CuYb2Ga4Cu6 cuboctahedra, a faceface with one YbGa12Cu8 cuboctahedra, a faceface with one GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga7Cu3 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.62–2.74 Å. In the second Cu site, Cu is bonded to two equivalent Yb, six Cu, and four Ga atoms to form distorted CuYb2Ga4Cu6 cuboctahedra that share corners with four equivalent CuYb2Ga7Cu3 cuboctahedra, corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, edges with five CuYb2Ga4Cu6 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga4Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. There are two shorter (2.70 Å) and two longer (2.92 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to one Yb, three Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.09 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two Yb, two equivalent Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.76 Å. In the third Ga site, Ga is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form distorted GaYb2Ga8Cu2 cuboctahedra that share corners with two equivalent GaYb2Ga8Cu2 cuboctahedra, corners with twelve CuYb2Ga4Cu6 cuboctahedra, edges with four equivalent CuYb2Ga7Cu3 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with six CuYb2Ga7Cu3 cuboctahedra. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Cu, and seven Ga atoms. The Ga–Ga bond length is 2.72 Å.},
doi = {10.17188/1746379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}