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Title: Materials Data on Y2Mg3Zn4 by Materials Project

Abstract

Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in amore » 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1207783
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; Y2Mg3Zn4; Mg-Y-Zn
OSTI Identifier:
1706038
DOI:
https://doi.org/10.17188/1706038

Citation Formats

The Materials Project. Materials Data on Y2Mg3Zn4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706038.
The Materials Project. Materials Data on Y2Mg3Zn4 by Materials Project. United States. doi:https://doi.org/10.17188/1706038
The Materials Project. 2020. "Materials Data on Y2Mg3Zn4 by Materials Project". United States. doi:https://doi.org/10.17188/1706038. https://www.osti.gov/servlets/purl/1706038. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1706038,
title = {Materials Data on Y2Mg3Zn4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.},
doi = {10.17188/1706038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}