Materials Data on MgIn3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314075· OSTI ID:1314075

MgIn3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to ten In atoms to form distorted MgIn10 cuboctahedra that share corners with twelve equivalent MgIn10 cuboctahedra, corners with twelve InMg3In9 cuboctahedra, edges with two equivalent MgIn10 cuboctahedra, edges with eight equivalent InMg3In9 cuboctahedra, faces with two equivalent MgIn10 cuboctahedra, and faces with eighteen InMg3In9 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.28–3.33 Å. There are two inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and nine In atoms to form distorted InMg3In9 cuboctahedra that share corners with two equivalent MgIn10 cuboctahedra, corners with eighteen equivalent InMg3In9 cuboctahedra, edges with four equivalent MgIn10 cuboctahedra, edges with twelve InMg3In9 cuboctahedra, faces with six equivalent MgIn10 cuboctahedra, and faces with fourteen InMg3In9 cuboctahedra. There are a spread of In–In bond distances ranging from 3.28–3.38 Å. In the second In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eight equivalent MgIn10 cuboctahedra, corners with fourteen equivalent InMg4In8 cuboctahedra, edges with fourteen InMg3In9 cuboctahedra, faces with six equivalent MgIn10 cuboctahedra, and faces with fourteen InMg3In9 cuboctahedra. Both In–In bond lengths are 3.38 Å.

• 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: 1314075
• Report Number(s): mp-973320
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn3
crystal structure