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Title: Materials Data on CeGaNi4 by Materials Project

Abstract

CeNi4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.74–3.17 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.85 Å. Both Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form NiCe4Ga2Ni6 cuboctahedra that share corners with four equivalent GaCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Ga2Ni6 cuboctahedra, edges with four equivalent GaCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Ga2Ni6 cuboctahedra, faces with four equivalent GaCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Ga2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.44 Å. Ga is bonded to four equivalent Ce and eight Ni atoms to form distorted GaCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Ga2Ni6 cuboctahedra, corners with eight equivalent GaCe4Ni8 cuboctahedra,more » edges with two equivalent GaCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Ga2Ni6 cuboctahedra, faces with two equivalent GaCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Ga2Ni6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1226588
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; CeGaNi4; Ce-Ga-Ni
OSTI Identifier:
1666521
DOI:
https://doi.org/10.17188/1666521

Citation Formats

The Materials Project. Materials Data on CeGaNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666521.
The Materials Project. Materials Data on CeGaNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1666521
The Materials Project. 2020. "Materials Data on CeGaNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1666521. https://www.osti.gov/servlets/purl/1666521. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1666521,
title = {Materials Data on CeGaNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeNi4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.74–3.17 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.85 Å. Both Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form NiCe4Ga2Ni6 cuboctahedra that share corners with four equivalent GaCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Ga2Ni6 cuboctahedra, edges with four equivalent GaCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Ga2Ni6 cuboctahedra, faces with four equivalent GaCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Ga2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.44 Å. Ga is bonded to four equivalent Ce and eight Ni atoms to form distorted GaCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Ga2Ni6 cuboctahedra, corners with eight equivalent GaCe4Ni8 cuboctahedra, edges with two equivalent GaCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Ga2Ni6 cuboctahedra, faces with two equivalent GaCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Ga2Ni6 cuboctahedra.},
doi = {10.17188/1666521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}