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Title: Materials Data on PrGa3Ni by Materials Project

Abstract

PrNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.36 Å. There are eight shorter (3.22 Å) and four longer (3.36 Å) Pr–Ga bond lengths. Ni is bonded to four equivalent Pr and eight Ga atoms to form distorted NiPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Ni4 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.96 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Ni, and four equivalent Ga atoms to form GaPr4Ga4Ni4 cuboctahedra that share corners with four equivalent NiPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Ni4 cuboctahedra, edges with two equivalent NiPr4Ga8 cuboctahedra, faces withmore » four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1220010
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; PrGa3Ni; Ga-Ni-Pr
OSTI Identifier:
1654403
DOI:
https://doi.org/10.17188/1654403

Citation Formats

The Materials Project. Materials Data on PrGa3Ni by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654403.
The Materials Project. Materials Data on PrGa3Ni by Materials Project. United States. doi:https://doi.org/10.17188/1654403
The Materials Project. 2019. "Materials Data on PrGa3Ni by Materials Project". United States. doi:https://doi.org/10.17188/1654403. https://www.osti.gov/servlets/purl/1654403. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654403,
title = {Materials Data on PrGa3Ni by Materials Project},
author = {The Materials Project},
abstractNote = {PrNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Pr–Ni bond lengths are 3.36 Å. There are eight shorter (3.22 Å) and four longer (3.36 Å) Pr–Ga bond lengths. Ni is bonded to four equivalent Pr and eight Ga atoms to form distorted NiPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Ni4 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.96 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Ni, and four equivalent Ga atoms to form GaPr4Ga4Ni4 cuboctahedra that share corners with four equivalent NiPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Ni4 cuboctahedra, edges with two equivalent NiPr4Ga8 cuboctahedra, faces with four equivalent NiPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Ni4 cuboctahedra.},
doi = {10.17188/1654403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}