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Title: Materials Data on Mg6ZnW by Materials Project

Abstract

Mg6WZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Zn atoms to form distorted MgMg8Zn2W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10W2 cuboctahedra, corners with ten equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with six MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.03 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. There are one shorter (3.02 Å) and one longer (3.08 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.21 Å. Both Mg–W bond lengths are 2.96 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalentmore » Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10W2 cuboctahedra, edges with eight equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, faces with six MgMg8Zn2W2 cuboctahedra, and faces with six equivalent WMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. Both Mg–Zn bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to ten Mg and two equivalent Zn atoms to form WMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10W2 cuboctahedra, corners with six equivalent WMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with four equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with ten MgMg8Zn2W2 cuboctahedra. Both W–Zn bond lengths are 3.00 Å. Zn is bonded to ten Mg and two equivalent W atoms to form ZnMg10W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10W2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with eight MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1022615
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; Mg6ZnW; Mg-W-Zn
OSTI Identifier:
1672576
DOI:
https://doi.org/10.17188/1672576

Citation Formats

The Materials Project. Materials Data on Mg6ZnW by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672576.
The Materials Project. Materials Data on Mg6ZnW by Materials Project. United States. doi:https://doi.org/10.17188/1672576
The Materials Project. 2017. "Materials Data on Mg6ZnW by Materials Project". United States. doi:https://doi.org/10.17188/1672576. https://www.osti.gov/servlets/purl/1672576. Pub date:Sun Apr 16 00:00:00 EDT 2017
@article{osti_1672576,
title = {Materials Data on Mg6ZnW by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6WZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Zn atoms to form distorted MgMg8Zn2W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10W2 cuboctahedra, corners with ten equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with six MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.03 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. There are one shorter (3.02 Å) and one longer (3.08 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.21 Å. Both Mg–W bond lengths are 2.96 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10W2 cuboctahedra, edges with eight equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, faces with six MgMg8Zn2W2 cuboctahedra, and faces with six equivalent WMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. Both Mg–Zn bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to ten Mg and two equivalent Zn atoms to form WMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10W2 cuboctahedra, corners with six equivalent WMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with four equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with ten MgMg8Zn2W2 cuboctahedra. Both W–Zn bond lengths are 3.00 Å. Zn is bonded to ten Mg and two equivalent W atoms to form ZnMg10W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10W2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with eight MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra.},
doi = {10.17188/1672576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}