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Title: Materials Data on MgZn3 by Materials Project

Abstract

MgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and facesmore » with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1094478
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; MgZn3; Mg-Zn
OSTI Identifier:
1759543
DOI:
https://doi.org/10.17188/1759543

Citation Formats

The Materials Project. Materials Data on MgZn3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759543.
The Materials Project. Materials Data on MgZn3 by Materials Project. United States. doi:https://doi.org/10.17188/1759543
The Materials Project. 2020. "Materials Data on MgZn3 by Materials Project". United States. doi:https://doi.org/10.17188/1759543. https://www.osti.gov/servlets/purl/1759543. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759543,
title = {Materials Data on MgZn3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra.},
doi = {10.17188/1759543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}