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Materials Data on MgZn5 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1739159· OSTI ID:1739159
MgZn5 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve equivalent ZnMg2Zn10 cuboctahedra, and faces with twenty ZnMg2Zn10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.96 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen equivalent ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn12 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.99 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1739159
Report Number(s):
mp-1094194
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn5
crystal structure