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Title: Materials Data on Mg6SnW by Materials Project

Abstract

Mg6WSn 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 in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.24 Å. Both Mg–W bond lengths are 3.02 Å. There are one shorter (2.93 Å) and one longer (3.21 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10W2 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, faces with two equivalent MgMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent WMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. Both Mg–Sn bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to four Mg, two equivalent W, and two equivalent Sn atoms to form distorted MgMg4Sn2W2 cuboctahedra that share corners with two equivalent SnMg10W2 cuboctahedra, corners with four equivalent WMg10Sn2 cuboctahedra, corners with twelve MgMg10Sn2 cuboctahedra, edges with two equivalentmore » MgMg10Sn2 cuboctahedra, edges with two equivalent WMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with four equivalent MgMg4Sn2W2 cuboctahedra. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–W bond lengths. Both Mg–Sn bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.11 Å. W is bonded to ten Mg and two equivalent Sn atoms to form WMg10Sn2 cuboctahedra that share corners with six equivalent WMg10Sn2 cuboctahedra, corners with eight equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent SnMg10W2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent MgMg10Sn2 cuboctahedra. Both W–Sn bond lengths are 3.00 Å. Sn is bonded to ten Mg and two equivalent W atoms to form SnMg10W2 cuboctahedra that share corners with six equivalent SnMg10W2 cuboctahedra, corners with eight MgMg10Sn2 cuboctahedra, edges with four equivalent WMg10Sn2 cuboctahedra, edges with six MgMg10Sn2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six MgMg10Sn2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1021387
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; Mg6SnW; Mg-Sn-W
OSTI Identifier:
1672871
DOI:
https://doi.org/10.17188/1672871

Citation Formats

The Materials Project. Materials Data on Mg6SnW by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1672871.
The Materials Project. Materials Data on Mg6SnW by Materials Project. United States. doi:https://doi.org/10.17188/1672871
The Materials Project. 2018. "Materials Data on Mg6SnW by Materials Project". United States. doi:https://doi.org/10.17188/1672871. https://www.osti.gov/servlets/purl/1672871. Pub date:Wed Oct 17 00:00:00 EDT 2018
@article{osti_1672871,
title = {Materials Data on Mg6SnW by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6WSn 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 in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.24 Å. Both Mg–W bond lengths are 3.02 Å. There are one shorter (2.93 Å) and one longer (3.21 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10W2 cuboctahedra, corners with fourteen MgMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, faces with two equivalent MgMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent WMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. Both Mg–Sn bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to four Mg, two equivalent W, and two equivalent Sn atoms to form distorted MgMg4Sn2W2 cuboctahedra that share corners with two equivalent SnMg10W2 cuboctahedra, corners with four equivalent WMg10Sn2 cuboctahedra, corners with twelve MgMg10Sn2 cuboctahedra, edges with two equivalent MgMg10Sn2 cuboctahedra, edges with two equivalent WMg10Sn2 cuboctahedra, edges with two equivalent SnMg10W2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with four equivalent MgMg4Sn2W2 cuboctahedra. There are one shorter (3.05 Å) and one longer (3.10 Å) Mg–W bond lengths. Both Mg–Sn bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.11 Å. W is bonded to ten Mg and two equivalent Sn atoms to form WMg10Sn2 cuboctahedra that share corners with six equivalent WMg10Sn2 cuboctahedra, corners with eight equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent MgMg4Sn2W2 cuboctahedra, edges with four equivalent SnMg10W2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six equivalent MgMg10Sn2 cuboctahedra. Both W–Sn bond lengths are 3.00 Å. Sn is bonded to ten Mg and two equivalent W atoms to form SnMg10W2 cuboctahedra that share corners with six equivalent SnMg10W2 cuboctahedra, corners with eight MgMg10Sn2 cuboctahedra, edges with four equivalent WMg10Sn2 cuboctahedra, edges with six MgMg10Sn2 cuboctahedra, faces with two equivalent WMg10Sn2 cuboctahedra, faces with two equivalent SnMg10W2 cuboctahedra, and faces with six MgMg10Sn2 cuboctahedra.},
doi = {10.17188/1672871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}