Materials Data on V3Cd by Materials Project

Abstract

V3Cd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–3.09 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. In the second V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. In the third V site, V is bonded to eight V and four equivalent Cd atoms to form distorted VV8Cd4 cuboctahedra that share corners with four equivalent CdV12 cuboctahedra, corners with fourteen VV8Cd4 cuboctahedra, edges with six equivalent CdV12 cuboctahedra, edges with twelve VV8Cd4 cuboctahedra, faces with four equivalent CdV12 cuboctahedra, and faces with sixteen VV8Cd4 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–3.09 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) V–Cd bond lengths. Cd is bonded to twelve V atoms to form CdV12 cuboctahedra that share corners with six equivalent CdV12 cuboctahedra, corners with twelve VV8Cd4 cuboctahedra, edges with eighteen VV8Cd4 cuboctahedra, faces with eight equivalent CdV12 cuboctahedra, and faces with twelve VV8Cd4 cuboctahedra.