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Title: Materials Data on YMg6Mo by Materials Project

Abstract

Mg6YMo 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 Y, and two equivalent Mo atoms to form distorted MgY2Mg8Mo2 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with four equivalent MoY2Mg10 cuboctahedra, corners with ten equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with six MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–Y bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, two equivalent Y, and two equivalent Mo atoms. There are one shorter (3.18 Å) and one longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. Both Mg–Mo bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg andmore » two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg10Mo2 cuboctahedra, edges with eight equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with six MgY2Mg8Mo2 cuboctahedra, and faces with six equivalent MoY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Y bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.04 Å. Y is bonded to ten Mg and two equivalent Mo atoms to form distorted YMg10Mo2 cuboctahedra that share corners with four equivalent MoY2Mg10 cuboctahedra, corners with six equivalent YMg10Mo2 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with eight MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. Both Y–Mo bond lengths are 3.03 Å. Mo is bonded to ten Mg and two equivalent Y atoms to form MoY2Mg10 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with six equivalent MoY2Mg10 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with four equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with ten MgY2Mg8Mo2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1022685
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; YMg6Mo; Mg-Mo-Y
OSTI Identifier:
1672846
DOI:
https://doi.org/10.17188/1672846

Citation Formats

The Materials Project. Materials Data on YMg6Mo by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672846.
The Materials Project. Materials Data on YMg6Mo by Materials Project. United States. doi:https://doi.org/10.17188/1672846
The Materials Project. 2017. "Materials Data on YMg6Mo by Materials Project". United States. doi:https://doi.org/10.17188/1672846. https://www.osti.gov/servlets/purl/1672846. Pub date:Sun Apr 16 00:00:00 EDT 2017
@article{osti_1672846,
title = {Materials Data on YMg6Mo by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6YMo 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 Y, and two equivalent Mo atoms to form distorted MgY2Mg8Mo2 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with four equivalent MoY2Mg10 cuboctahedra, corners with ten equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with six MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. There are one shorter (3.27 Å) and one longer (3.29 Å) Mg–Y bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, two equivalent Y, and two equivalent Mo atoms. There are one shorter (3.18 Å) and one longer (3.37 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. Both Mg–Mo bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg10Mo2 cuboctahedra, edges with eight equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with six MgY2Mg8Mo2 cuboctahedra, and faces with six equivalent MoY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Y bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.04 Å. Y is bonded to ten Mg and two equivalent Mo atoms to form distorted YMg10Mo2 cuboctahedra that share corners with four equivalent MoY2Mg10 cuboctahedra, corners with six equivalent YMg10Mo2 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent MoY2Mg10 cuboctahedra, edges with eight MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with six MgY2Mg8Mo2 cuboctahedra. Both Y–Mo bond lengths are 3.03 Å. Mo is bonded to ten Mg and two equivalent Y atoms to form MoY2Mg10 cuboctahedra that share corners with four equivalent YMg10Mo2 cuboctahedra, corners with six equivalent MoY2Mg10 cuboctahedra, corners with eight equivalent MgY2Mg8Mo2 cuboctahedra, edges with two equivalent YMg10Mo2 cuboctahedra, edges with four equivalent MgY2Mg8Mo2 cuboctahedra, faces with two equivalent YMg10Mo2 cuboctahedra, faces with two equivalent MoY2Mg10 cuboctahedra, and faces with ten MgY2Mg8Mo2 cuboctahedra.},
doi = {10.17188/1672846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}