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Title: Materials Data on HfZn2Ga by Materials Project

Abstract

HfZn2Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf, three equivalent Zn, and three equivalent Ga atoms to form distorted HfHf6Zn3Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnHf3Zn9 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Hf–Hf bond lengths are 2.99 Å. All Hf–Zn bond lengths are 2.96 Å. All Hf–Ga bond lengths are 2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Hf and nine Zn atoms to form distorted ZnHf3Zn9 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. There are three shorter (2.74 Å) and six longer (2.99 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to nine Zn and threemore » equivalent Ga atoms to form distorted ZnZn9Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent GaHf3Zn3Ga6 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.99 Å. All Zn–Ga bond lengths are 2.84 Å. Ga is bonded to three equivalent Hf, three equivalent Zn, and six equivalent Ga atoms to form distorted GaHf3Zn3Ga6 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnZn9Ga3 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å.« less

Publication Date:
Other Number(s):
mp-1224222
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; HfZn2Ga; Ga-Hf-Zn
OSTI Identifier:
1741860
DOI:
https://doi.org/10.17188/1741860

Citation Formats

The Materials Project. Materials Data on HfZn2Ga by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741860.
The Materials Project. Materials Data on HfZn2Ga by Materials Project. United States. doi:https://doi.org/10.17188/1741860
The Materials Project. 2020. "Materials Data on HfZn2Ga by Materials Project". United States. doi:https://doi.org/10.17188/1741860. https://www.osti.gov/servlets/purl/1741860. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1741860,
title = {Materials Data on HfZn2Ga by Materials Project},
author = {The Materials Project},
abstractNote = {HfZn2Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf, three equivalent Zn, and three equivalent Ga atoms to form distorted HfHf6Zn3Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnHf3Zn9 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Hf–Hf bond lengths are 2.99 Å. All Hf–Zn bond lengths are 2.96 Å. All Hf–Ga bond lengths are 2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Hf and nine Zn atoms to form distorted ZnHf3Zn9 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. There are three shorter (2.74 Å) and six longer (2.99 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to nine Zn and three equivalent Ga atoms to form distorted ZnZn9Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent GaHf3Zn3Ga6 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.99 Å. All Zn–Ga bond lengths are 2.84 Å. Ga is bonded to three equivalent Hf, three equivalent Zn, and six equivalent Ga atoms to form distorted GaHf3Zn3Ga6 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnZn9Ga3 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å.},
doi = {10.17188/1741860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}