Materials Data on Mg5In by Materials Project

Abstract

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.