DOI: 10.17188/1676185
title: Materials Data on Mg6VCd by Materials Project

description: Mg6VCd is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.16 Å. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with six equivalent CdMg10V2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. There are two shorter (3.10 Å) and five longer (3.11 Å) Mg–Mg bond lengths. Both Mg–V bond lengths are 3.14 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, faces with six equivalent VMg10Cd2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.14 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are one shorter (3.12 Å) and one longer (3.15 Å) Mg–V bond lengths. Both Mg–Cd bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with fourteen MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with twelve MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. Both Mg–V bond lengths are 3.05 Å. There are one shorter (3.03 Å) and one longer (3.24 Å) Mg–Cd bond lengths. V is bonded to ten Mg and two equivalent Cd atoms to form VMg10Cd2 cuboctahedra that share corners with six equivalent VMg10Cd2 cuboctahedra, corners with twelve MgMg8V2Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. Both V–Cd bond lengths are 3.07 Å. Cd is bonded to ten Mg and two equivalent V atoms to form CdMg10V2 cuboctahedra that share corners with six equivalent CdMg10V2 cuboctahedra, corners with twelve MgMg8V2Cd2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra.