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Title: Materials Data on ZrGa3 by Materials Project

Abstract

ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with sixteen equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with eight equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.02 Å) Zr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Ga atoms.

Publication Date:
Other Number(s):
mp-30685
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; ZrGa3; Ga-Zr
OSTI Identifier:
1205054
DOI:
10.17188/1205054

Citation Formats

The Materials Project. Materials Data on ZrGa3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205054.
The Materials Project. Materials Data on ZrGa3 by Materials Project. United States. doi:10.17188/1205054.
The Materials Project. 2020. "Materials Data on ZrGa3 by Materials Project". United States. doi:10.17188/1205054. https://www.osti.gov/servlets/purl/1205054. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1205054,
title = {Materials Data on ZrGa3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with sixteen equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with eight equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.02 Å) Zr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Ga atoms.},
doi = {10.17188/1205054},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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