DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MgZr by Materials Project

Abstract

ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra,more » faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1094479
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; MgZr; Mg-Zr
OSTI Identifier:
1688275
DOI:
https://doi.org/10.17188/1688275

Citation Formats

The Materials Project. Materials Data on MgZr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688275.
The Materials Project. Materials Data on MgZr by Materials Project. United States. doi:https://doi.org/10.17188/1688275
The Materials Project. 2020. "Materials Data on MgZr by Materials Project". United States. doi:https://doi.org/10.17188/1688275. https://www.osti.gov/servlets/purl/1688275. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688275,
title = {Materials Data on MgZr by Materials Project},
author = {The Materials Project},
abstractNote = {ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.},
doi = {10.17188/1688275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}