Materials Data on MgIn2 by Materials Project

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

DOI:https://doi.org/10.17188/1677103· OSTI ID:1677103

MgIn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with nine equivalent MgMg3In9 cuboctahedra, corners with nine equivalent InMg6In6 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with five equivalent MgMg3In9 cuboctahedra, and faces with fifteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.33 Å. There are six shorter (3.25 Å) and three longer (3.33 Å) Mg–In bond lengths. There are three 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 eighteen equivalent InMg4In8 cuboctahedra, edges with eight equivalent MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight equivalent MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are six shorter (3.29 Å) and two longer (3.40 Å) In–In bond lengths. In the second In site, In is bonded to six equivalent Mg and six In atoms to form InMg6In6 cuboctahedra that share corners with eighteen equivalent MgMg3In9 cuboctahedra, edges with eighteen InMg4In8 cuboctahedra, faces with six equivalent MgMg3In9 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. All In–In bond lengths are 3.29 Å. In the third In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight equivalent MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight equivalent MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are two shorter (3.29 Å) and one longer (3.40 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: 1677103
• Report Number(s): mp-1185629
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn2
crystal structure