Materials Data on MgZn2 by Materials Project

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

DOI:https://doi.org/10.17188/1677311· OSTI ID:1677311

MgZn2 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen ZnZn12 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are three shorter (2.92 Å) and three longer (2.93 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent MgMg6Zn6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent MgMg6Zn6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.95 Å) Zn–Zn bond lengths. 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 eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.95 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, edges with twelve equivalent MgMg6Zn6 cuboctahedra, faces with eight ZnMg3Zn9 cuboctahedra, and faces with twelve equivalent MgMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.95 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: 1677311
• Report Number(s): mp-1094426
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn2
crystal structure