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Title: Materials Data on Zr2Ga3Ni by Materials Project

Abstract

Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Ni, and two Ga atoms. Themore » Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215689
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; Zr2Ga3Ni; Ga-Ni-Zr
OSTI Identifier:
1758742
DOI:
https://doi.org/10.17188/1758742

Citation Formats

The Materials Project. Materials Data on Zr2Ga3Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758742.
The Materials Project. Materials Data on Zr2Ga3Ni by Materials Project. United States. doi:https://doi.org/10.17188/1758742
The Materials Project. 2020. "Materials Data on Zr2Ga3Ni by Materials Project". United States. doi:https://doi.org/10.17188/1758742. https://www.osti.gov/servlets/purl/1758742. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758742,
title = {Materials Data on Zr2Ga3Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.},
doi = {10.17188/1758742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}