Materials Data on MgZn3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754512· OSTI ID:1754512

MgZn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with eight equivalent ZnMg4Zn8 cuboctahedra, corners with ten equivalent MgMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–2.87 Å. There are three 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 ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–2.90 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eight equivalent MgMg2Zn10 cuboctahedra, corners with ten equivalent ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.90 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: 1754512
• Report Number(s): mp-1094741
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn3
crystal structure