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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen equivalent MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–In bond lengths are 3.18 Å. In is bonded to twelve equivalent Mg atoms to form InMg12 cuboctahedra that share corners with twelve equivalent InMg12 cuboctahedra, edges with twenty-four equivalent MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve equivalent MgMg8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two In atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and three In atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.07–3.47 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to nine Mg and one In atom. The In–In bond length is 2.92 Å. In the second In site, In is bonded in a 7-coordinate geometry to six Mg and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In is Uranium Silicide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four In atoms to form distorted MgMg8In4 cuboctahedra that share corners with two equivalent InMg12 cuboctahedra, corners with thirteen MgMg8In4 cuboctahedra, edges with seven InMg12 cuboctahedra, edges with fourteen MgMg8In4 cuboctahedra, faces with four InMg12 cuboctahedra, and faces with fifteen MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. There are a spread of Mg–In bond distances ranging from 3.15–3.21 Å. In the second Mg site, Mg is bonded to eight Mg and four In atoms to form distorted MgMg8In4 cuboctahedra that share corners with two equivalent InMg12 cuboctahedra, corners with thirteen MgMg8In4 cuboctahedra, edges with seven InMg12 cuboctahedra, edges with fourteen MgMg8In4 cuboctahedra, faces with four InMg12 cuboctahedra, and faces with fifteen MgMg8In4 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–In bond distances ranging from 3.15–3.22 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent MgMg8In4 cuboctahedra, corners with nine InMg12 cuboctahedra, edges with twenty-one MgMg8In4 cuboctahedra, faces with seven InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. In the second In site, In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent MgMg8In4 cuboctahedra, corners with nine InMg12 cuboctahedra, edges with twenty-one MgMg8In4 cuboctahedra, faces with seven InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent In atoms to form MgMg8In4 cuboctahedra that share corners with four equivalent MgMg8In4 cuboctahedra, corners with eight equivalent InMg12 cuboctahedra, edges with twenty-four MgMg8In4 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–In bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with eight equivalent MgMg8In4 cuboctahedra, edges with eight equivalent InMg12 cuboctahedra, edges with sixteen equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with fourteen MgMg8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with twelve MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with six equivalent InMg6 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with eighteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to sixteen Mg atoms to form MgMg16 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with sixteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with thirty-four MgMg9In3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–6.63 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to six equivalent Mg atoms to form distorted InMg6 cuboctahedra that share corners with eighteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, and edges with eighteen MgMg9In3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3In by Materials Project

Mg3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen equivalent MgMg8In4 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve equivalent MgMg8In4 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen equivalent MgMg8In4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–In bond lengths. In is bonded to twelve equivalent Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg8In4 cuboctahedra, edges with eighteen equivalent MgMg8In4 cuboctahedra, faces with eight equivalent InMg12 cuboctahedra, and faces with twelve equivalent MgMg8In4 cuboctahedra.

36 MATERIALS SCIENCE↗