Materials Data on MgZn by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1675568· OSTI ID:1675568

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 eight Mg and four Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with nine ZnMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with five ZnMg6Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with eight MgMg8Zn4 cuboctahedra, and faces with twelve ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with six ZnMg4Zn8 cuboctahedra, edges with twelve MgMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.05 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and four equivalent Zn atoms to form distorted ZnMg6Zn4 cuboctahedra that share corners with eight ZnMg6Zn4 cuboctahedra, corners with sixteen MgMg8Zn4 cuboctahedra, edges with two MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with eleven ZnMg4Zn8 cuboctahedra, faces with eight ZnMg6Zn4 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with sixteen ZnMg4Zn8 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Zn–Zn bond lengths are 3.05 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: 1675568
• Report Number(s): mp-1094474
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn
crystal structure