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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgIn5 by Materials Project

MgIn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent In atoms to form distorted MgIn6 cuboctahedra that share corners with twelve equivalent InIn12 cuboctahedra, edges with six equivalent MgIn6 cuboctahedra, and faces with two equivalent InIn12 cuboctahedra. All Mg–In bond lengths are 3.22 Å. There are three inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and three equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InMg3In3 cuboctahedra. All In–In bond lengths are 3.40 Å. In the second In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with six equivalent MgIn6 cuboctahedra, corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InMg3In3 cuboctahedra, a faceface with one MgIn6 cuboctahedra, and faces with thirteen InIn12 cuboctahedra. There are six shorter (3.36 Å) and three longer (3.44 Å) In–In bond lengths. In the third In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InIn12 cuboctahedra, and faces with twenty InMg3In3 cuboctahedra. All In–In bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn5 by Materials Project

MgIn5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten In atoms to form distorted MgMg2In10 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, edges with twelve InIn12 cuboctahedra, faces with four equivalent MgMg2In10 cuboctahedra, and faces with twelve InIn12 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are a spread of Mg–In bond distances ranging from 3.33–3.38 Å. There are five inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with eighteen InIn12 cuboctahedra, edges with six InMg4In8 cuboctahedra, edges with eight equivalent MgMg2In10 cuboctahedra, faces with two equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.47 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 eighteen InIn12 cuboctahedra, edges with four equivalent MgMg2In10 cuboctahedra, edges with six InIn12 cuboctahedra, faces with four equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.39 Å. In the third In site, In is bonded to two equivalent Mg and ten In atoms to form distorted InMg2In10 cuboctahedra that share corners with eighteen InIn12 cuboctahedra, edges with six InIn12 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.36 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and six In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn5 by Materials Project

MgIn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve In atoms to form MgIn12 cuboctahedra that share corners with eighteen equivalent InMg3In9 cuboctahedra, edges with six equivalent MgIn12 cuboctahedra, faces with two equivalent MgIn12 cuboctahedra, and faces with six equivalent InMg3In9 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.48 Å) Mg–In bond lengths. 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 nine equivalent MgIn12 cuboctahedra, corners with nine equivalent InMg3In9 cuboctahedra, edges with six equivalent InMg3In9 cuboctahedra, faces with three equivalent MgIn12 cuboctahedra, and faces with five equivalent InMg3In9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn5 by Materials Project

MgIn5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten In atoms. There are a spread of Mg–In bond distances ranging from 3.21–3.45 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and seven In atoms. There are a spread of In–In bond distances ranging from 3.18–3.30 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and five In atoms. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded in a 12-coordinate geometry to one Mg and eleven In atoms. There are a spread of In–In bond distances ranging from 3.18–3.52 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and three equivalent In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three equivalent Mg and four In atoms.

36 MATERIALS SCIENCE↗