Materials Data on MgIn2 by Materials Project

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

DOI:https://doi.org/10.17188/1654503· OSTI ID:1654503

MgIn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fourth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fifth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. There are six inequivalent In sites. In the first In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the second In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the third In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with eighteen InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. Both In–In bond lengths are 3.27 Å. In the fourth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the fifth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) In–In bond lengths. In the sixth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are one shorter (3.29 Å) and two longer (3.31 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: 1654503
• Report Number(s): mp-1185901
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mg
MgIn2
crystal structure