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Title: Materials Data on NaYMg6 by Materials Project

Abstract

NaMg6Y is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Y atoms to form NaY2Mg10 cuboctahedra that share corners with six equivalent NaY2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.25–3.39 Å. Both Na–Y bond lengths are 3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. There are one shorter (3.28 Å) and one longer (3.39 Å) Mg–Y bond lengths. In the secondmore » Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, faces with six equivalent NaY2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.28 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are one shorter (3.31 Å) and three longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with sixteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with six equivalent YNa2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. Y is bonded to two equivalent Na and ten Mg atoms to form YNa2Mg10 cuboctahedra that share corners with six equivalent YNa2Mg10 cuboctahedra, corners with twelve MgNa2Y2Mg8 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with fourteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1022638
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; NaYMg6; Mg-Na-Y
OSTI Identifier:
1672508
DOI:
https://doi.org/10.17188/1672508

Citation Formats

The Materials Project. Materials Data on NaYMg6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672508.
The Materials Project. Materials Data on NaYMg6 by Materials Project. United States. doi:https://doi.org/10.17188/1672508
The Materials Project. 2017. "Materials Data on NaYMg6 by Materials Project". United States. doi:https://doi.org/10.17188/1672508. https://www.osti.gov/servlets/purl/1672508. Pub date:Sun Apr 16 00:00:00 EDT 2017
@article{osti_1672508,
title = {Materials Data on NaYMg6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMg6Y is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Y atoms to form NaY2Mg10 cuboctahedra that share corners with six equivalent NaY2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.25–3.39 Å. Both Na–Y bond lengths are 3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. There are one shorter (3.28 Å) and one longer (3.39 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, faces with six equivalent NaY2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.28 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are one shorter (3.31 Å) and three longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with sixteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with six equivalent YNa2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. Y is bonded to two equivalent Na and ten Mg atoms to form YNa2Mg10 cuboctahedra that share corners with six equivalent YNa2Mg10 cuboctahedra, corners with twelve MgNa2Y2Mg8 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with fourteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra.},
doi = {10.17188/1672508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}