Materials Data on V3Br by Materials Project
V3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Br atoms to form distorted VV8Br4 cuboctahedra that share corners with twelve equivalent VV8Br4 cuboctahedra, edges with eight equivalent VV8Br4 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with ten equivalent VV8Br4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.89 Å) V–V bond lengths. All V–Br bond lengths are 2.89 Å. In the second V site, V is bonded in a square co-planar geometry to eight equivalent V and four equivalent Br atoms. All V–Br bond lengths are 2.51 Å. Br is bonded to twelve V atoms to form distorted BrV12 cuboctahedra that share corners with four equivalent BrV12 cuboctahedra, edges with eight equivalent BrV12 cuboctahedra, edges with sixteen equivalent VV8Br4 cuboctahedra, faces with four equivalent BrV12 cuboctahedra, and faces with eight equivalent VV8Br4 cuboctahedra.