Materials Data on MgIn2 by Materials Project

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

DOI:https://doi.org/10.17188/1706797· OSTI ID:1706797

MgIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten In atoms to form distorted MgMg2In10 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with eight equivalent MgMg2In10 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–In bond distances ranging from 3.21–3.39 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with three equivalent MgMg2In10 cuboctahedra, edges with fifteen InMg4In8 cuboctahedra, faces with eight equivalent MgMg2In10 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.23–3.35 Å. In the second In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with seven equivalent MgMg2In10 cuboctahedra, edges with eleven equivalent InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.34 Å) In–In 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: 1706797
• Report Number(s): mp-1185916
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn2
crystal structure