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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgIn3 by Materials Project

MgIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent In atoms to form MgIn12 cuboctahedra that share corners with twelve equivalent MgIn12 cuboctahedra, edges with twenty-four equivalent InMg4In8 cuboctahedra, faces with six equivalent MgIn12 cuboctahedra, and faces with twelve equivalent InMg4In8 cuboctahedra. All Mg–In bond lengths are 3.30 Å. In is bonded to four equivalent Mg and eight equivalent In atoms to form distorted InMg4In8 cuboctahedra that share corners with twelve 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 equivalent InMg4In8 cuboctahedra. All In–In bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn3 by Materials Project

MgIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent In atoms to form MgIn12 cuboctahedra that share corners with six equivalent MgIn12 cuboctahedra, corners with twelve equivalent InMg4In8 cuboctahedra, edges with eighteen equivalent InMg4In8 cuboctahedra, faces with eight equivalent MgIn12 cuboctahedra, and faces with twelve equivalent InMg4In8 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.37 Å) Mg–In bond lengths. In is bonded to four equivalent Mg and eight equivalent In atoms to form distorted InMg4In8 cuboctahedra that share corners with four equivalent MgIn12 cuboctahedra, corners with fourteen equivalent InMg4In8 cuboctahedra, edges with six equivalent MgIn12 cuboctahedra, edges with twelve equivalent InMg4In8 cuboctahedra, faces with four equivalent MgIn12 cuboctahedra, and faces with sixteen equivalent InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.25–3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg8B5IN10 by Materials Project

Mg8B5N10I crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.08 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted corner-sharing MgN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.16 Å) Mg–N bond lengths. In the third Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three N3- and one I1- atom to form distorted corner-sharing MgIN3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.09 Å) Mg–N bond lengths. The Mg–I bond length is 2.90 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of edge and corner-sharing NMg3B tetrahedra. In the third N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted edge and corner-sharing NMg3B trigonal pyramids. I1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗