Materials Data on MgZn2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750736· OSTI ID:1750736

MgZn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.91 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with ten MgZn8 cuboctahedra, corners with fourteen ZnMg2Zn10 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with eight ZnMg2Zn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.84–2.91 Å. There are four 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 four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn8 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight MgZn8 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.78–3.03 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 eight MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with six equivalent MgZn8 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn8 cuboctahedra, and faces with fourteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.80–3.01 Å. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with four equivalent MgZn8 cuboctahedra, corners with eighteen ZnMg2Zn10 cuboctahedra, edges with ten MgZn8 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, and faces with ten ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 Å. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, edges with twelve ZnMg2Zn10 cuboctahedra, faces with four MgZn8 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.97 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: 1750736
• Report Number(s): mp-1094191
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn2
crystal structure