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Title: Materials Data on NaMg6Zn by Materials Project

Abstract

NaMg6Zn 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 Zn atoms to form NaMg10Zn2 cuboctahedra that share corners with six equivalent NaMg10Zn2 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.12–3.22 Å. Both Na–Zn bond lengths are 3.16 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the secondmore » Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Zn2 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with six equivalent ZnNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the sixth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. Zn is bonded to two equivalent Na and ten Mg atoms to form ZnNa2Mg10 cuboctahedra that share corners with six equivalent ZnNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1022593
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; NaMg6Zn; Mg-Na-Zn
OSTI Identifier:
1655653
DOI:
https://doi.org/10.17188/1655653

Citation Formats

The Materials Project. Materials Data on NaMg6Zn by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1655653.
The Materials Project. Materials Data on NaMg6Zn by Materials Project. United States. doi:https://doi.org/10.17188/1655653
The Materials Project. 2017. "Materials Data on NaMg6Zn by Materials Project". United States. doi:https://doi.org/10.17188/1655653. https://www.osti.gov/servlets/purl/1655653. Pub date:Sun Apr 16 00:00:00 EDT 2017
@article{osti_1655653,
title = {Materials Data on NaMg6Zn by Materials Project},
author = {The Materials Project},
abstractNote = {NaMg6Zn 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 Zn atoms to form NaMg10Zn2 cuboctahedra that share corners with six equivalent NaMg10Zn2 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.12–3.22 Å. Both Na–Zn bond lengths are 3.16 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Zn2 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with six equivalent ZnNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the sixth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. Zn is bonded to two equivalent Na and ten Mg atoms to form ZnNa2Mg10 cuboctahedra that share corners with six equivalent ZnNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra.},
doi = {10.17188/1655653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}