Materials Data on MgIn3 by Materials Project

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

DOI:https://doi.org/10.17188/1314072· OSTI ID:1314072

MgIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve In atoms to form MgIn12 cuboctahedra that share corners with four equivalent MgIn12 cuboctahedra, corners with eight equivalent InMg4In8 cuboctahedra, edges with eight equivalent MgIn12 cuboctahedra, edges with sixteen equivalent InMg4In8 cuboctahedra, faces with four equivalent MgIn12 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.34 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mg and eight equivalent In atoms to form distorted InMg4In8 cuboctahedra that share corners with four equivalent InMg4In8 cuboctahedra, corners with eight equivalent MgIn12 cuboctahedra, edges with twenty-four InMg4In8 cuboctahedra, faces with six equivalent MgIn12 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. All In–In bond lengths are 3.34 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 twelve equivalent InMg4In8 cuboctahedra, edges with eight equivalent MgIn12 cuboctahedra, edges with sixteen InMg4In8 cuboctahedra, faces with four equivalent MgIn12 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. All In–In bond lengths are 3.26 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: 1314072
• Report Number(s): mp-973308
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn3
crystal structure