Materials Data on MgIn2 by Materials Project

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

DOI:https://doi.org/10.17188/1732082· OSTI ID:1732082

MgIn2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six In atoms to form distorted MgIn6 cuboctahedra that share corners with six equivalent MgIn6 cuboctahedra, corners with six equivalent InIn12 cuboctahedra, edges with six equivalent MgIn6 cuboctahedra, a faceface with one MgIn6 cuboctahedra, and a faceface with one InIn12 cuboctahedra. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent In atoms. All In–In bond lengths are 3.48 Å. In the second In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with six equivalent InIn12 cuboctahedra, corners with twelve equivalent MgIn6 cuboctahedra, edges with six equivalent InIn12 cuboctahedra, faces with two equivalent MgIn6 cuboctahedra, and faces with six equivalent InIn12 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to six equivalent Mg atoms to form distorted edge-sharing InMg6 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: 1732082
• Report Number(s): mp-1185913
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn2
crystal structure