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Title: Materials Data on Zn36Ga5Ni8 by Materials Project

Abstract

Ni8Zn36Ga5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Zn and three equivalent Ga atoms to form face-sharing NiZn9Ga3 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.70 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Zn and one Ga atom. There are three shorter (2.51 Å) and six longer (2.53 Å) Ni–Zn bond lengths. The Ni–Ga bond length is 2.69 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni, eight Zn, and one Ga atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.02 Å. The Zn–Ga bond length is 2.77 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to two equivalent Ni, nine Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.46–3.10 Å. Both Zn–Ga bond lengths are 2.62 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry tomore » two Ni and four Zn atoms. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two Ni, four Zn, and one Ga atom. The Zn–Ga bond length is 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ni and six equivalent Zn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ni and six Zn atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30707
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; Zn36Ga5Ni8; Ga-Ni-Zn
OSTI Identifier:
1205066
DOI:
https://doi.org/10.17188/1205066

Citation Formats

The Materials Project. Materials Data on Zn36Ga5Ni8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205066.
The Materials Project. Materials Data on Zn36Ga5Ni8 by Materials Project. United States. doi:https://doi.org/10.17188/1205066
The Materials Project. 2020. "Materials Data on Zn36Ga5Ni8 by Materials Project". United States. doi:https://doi.org/10.17188/1205066. https://www.osti.gov/servlets/purl/1205066. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205066,
title = {Materials Data on Zn36Ga5Ni8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni8Zn36Ga5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Zn and three equivalent Ga atoms to form face-sharing NiZn9Ga3 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.70 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Zn and one Ga atom. There are three shorter (2.51 Å) and six longer (2.53 Å) Ni–Zn bond lengths. The Ni–Ga bond length is 2.69 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni, eight Zn, and one Ga atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.02 Å. The Zn–Ga bond length is 2.77 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to two equivalent Ni, nine Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.46–3.10 Å. Both Zn–Ga bond lengths are 2.62 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two Ni, four Zn, and one Ga atom. The Zn–Ga bond length is 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ni and six equivalent Zn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ni and six Zn atoms.},
doi = {10.17188/1205066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}