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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent InMg10In2 cuboctahedra, edges with ten MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 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 eighteen MgMg12 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. All Mg–In bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent InMg10In2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg8In4 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both In–In bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with six equivalent InMg10In2 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–In bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. Both Mg–In bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one In atom to form distorted MgMg11In cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.23 Å. The Mg–In bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg10In2 cuboctahedra, faces with three equivalent InMg10In2 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 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 eighteen MgMg10In2 cuboctahedra, edges with two equivalent InMg10In2 cuboctahedra, edges with sixteen MgMg10In2 cuboctahedra, faces with five equivalent InMg10In2 cuboctahedra, and faces with fifteen MgMg10In2 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. All Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra. Both In–In bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. Both Mg–In bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Mg–In bond lengths. 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 InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, and faces with twenty MgMg10In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. Both Mg–In bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with nine equivalent MgMg9In3 cuboctahedra, corners with nine equivalent InMg12 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with three equivalent InMg12 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen equivalent MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg9In3 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. Both Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with eighteen equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra.

36 MATERIALS SCIENCE↗