Materials Data on MgZn by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758359· OSTI ID:1758359

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with eight equivalent MgMg2Zn8 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.88–3.10 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Zn atoms to form distorted MgMg2Zn8 cuboctahedra that share corners with four equivalent ZnMg6Zn6 cuboctahedra, corners with twelve MgMg2Zn8 cuboctahedra, edges with nine MgMg4Zn8 cuboctahedra, faces with eight MgMg4Zn8 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.95 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with fourteen MgMg2Zn8 cuboctahedra, an edgeedge with one MgMg2Zn8 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. All Mg–Zn bond lengths are 2.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with ten MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with eight MgMg4Zn8 cuboctahedra. There are two shorter (2.92 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg and two equivalent Zn atoms.

• 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: 1758359
• Report Number(s): mp-1094475
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn
crystal structure