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Title: Materials Data on Mg6NbW by Materials Project

Abstract

Mg6NbW 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 Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are one shorter (2.94 Å) and one longer (3.31 Å) Mg–Nb bond lengths. Both Mg–W bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10W2 cuboctahedra, corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with six equivalent WMg10Nb2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.19 Å. Both Mg–Nb bond lengths are 3.08 Å. There are onemore » shorter (2.96 Å) and one longer (3.29 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent W atoms to form distorted NbMg10W2 cuboctahedra that share corners with four equivalent MgMg10Nb2 cuboctahedra, corners with six equivalent NbMg10W2 cuboctahedra, edges with two equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent WMg10Nb2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with two equivalent WMg10Nb2 cuboctahedra. Both Nb–W bond lengths are 2.75 Å. W is bonded to ten Mg and two equivalent Nb atoms to form distorted WMg10Nb2 cuboctahedra that share corners with six equivalent WMg10Nb2 cuboctahedra, edges with four equivalent NbMg10W2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent WMg10Nb2 cuboctahedra, and faces with six equivalent MgMg10Nb2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1016580
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; Mg6NbW; Mg-Nb-W
OSTI Identifier:
1654121
DOI:
https://doi.org/10.17188/1654121

Citation Formats

The Materials Project. Materials Data on Mg6NbW by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1654121.
The Materials Project. Materials Data on Mg6NbW by Materials Project. United States. doi:https://doi.org/10.17188/1654121
The Materials Project. 2017. "Materials Data on Mg6NbW by Materials Project". United States. doi:https://doi.org/10.17188/1654121. https://www.osti.gov/servlets/purl/1654121. Pub date:Sat Apr 01 00:00:00 EDT 2017
@article{osti_1654121,
title = {Materials Data on Mg6NbW by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6NbW 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 Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are one shorter (2.94 Å) and one longer (3.31 Å) Mg–Nb bond lengths. Both Mg–W bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10W2 cuboctahedra, corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with six equivalent WMg10Nb2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.19 Å. Both Mg–Nb bond lengths are 3.08 Å. There are one shorter (2.96 Å) and one longer (3.29 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent W atoms to form distorted NbMg10W2 cuboctahedra that share corners with four equivalent MgMg10Nb2 cuboctahedra, corners with six equivalent NbMg10W2 cuboctahedra, edges with two equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent WMg10Nb2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with two equivalent WMg10Nb2 cuboctahedra. Both Nb–W bond lengths are 2.75 Å. W is bonded to ten Mg and two equivalent Nb atoms to form distorted WMg10Nb2 cuboctahedra that share corners with six equivalent WMg10Nb2 cuboctahedra, edges with four equivalent NbMg10W2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent WMg10Nb2 cuboctahedra, and faces with six equivalent MgMg10Nb2 cuboctahedra.},
doi = {10.17188/1654121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}