Materials Data on MgZn by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683580· OSTI ID:1683580

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 five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg7Zn5 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg5Zn7 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–3.03 Å. In the third Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine equivalent MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with eighteen MgMg5Zn7 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with fourteen ZnMg8Zn4 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form distorted ZnMg7Zn5 cuboctahedra that share corners with nine equivalent MgMg4Zn8 cuboctahedra, corners with nine equivalent ZnMg7Zn5 cuboctahedra, edges with eight equivalent MgMg5Zn7 cuboctahedra, edges with ten ZnMg8Zn4 cuboctahedra, faces with nine ZnMg8Zn4 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. There are one shorter (2.80 Å) and two longer (3.03 Å) Zn–Zn bond lengths.

• 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: 1683580
• Report Number(s): mp-1094490
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Zn
MgZn
crystal structure