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Title: Materials Data on Pr2Ga5Cu3 by Materials Project

Abstract

Pr2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Pr–Cu bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.26–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Ga atoms to form distorted CuPr4Ga8 cuboctahedra that share corners with four equivalent CuPr4Ga8 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (3.02 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Cu, and three Ga atoms. Theremore » are one shorter (2.51 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Ga atoms to form GaPr4Ga4Cu4 cuboctahedra that share corners with four equivalent GaPr4Ga4Cu4 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1219852
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; Pr2Ga5Cu3; Cu-Ga-Pr
OSTI Identifier:
1728920
DOI:
https://doi.org/10.17188/1728920

Citation Formats

The Materials Project. Materials Data on Pr2Ga5Cu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728920.
The Materials Project. Materials Data on Pr2Ga5Cu3 by Materials Project. United States. doi:https://doi.org/10.17188/1728920
The Materials Project. 2020. "Materials Data on Pr2Ga5Cu3 by Materials Project". United States. doi:https://doi.org/10.17188/1728920. https://www.osti.gov/servlets/purl/1728920. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728920,
title = {Materials Data on Pr2Ga5Cu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Pr–Cu bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.26–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Ga atoms to form distorted CuPr4Ga8 cuboctahedra that share corners with four equivalent CuPr4Ga8 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (3.02 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Cu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Ga atoms to form GaPr4Ga4Cu4 cuboctahedra that share corners with four equivalent GaPr4Ga4Cu4 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra.},
doi = {10.17188/1728920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}