Materials Data on Mg3In by Materials Project

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

DOI:https://doi.org/10.17188/1315897· OSTI ID:1315897

Mg3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent In atoms to form MgMg8In4 cuboctahedra that share corners with four equivalent MgMg8In4 cuboctahedra, corners with eight equivalent InMg12 cuboctahedra, edges with twenty-four MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–In bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with eight equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra.

• 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: 1315897
• Report Number(s): mp-978283
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
Mg3In
crystal structure