Materials Data on Ca3V by Materials Project
Ca3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent V atoms to form distorted CaCa8V4 cuboctahedra that share corners with twelve equivalent CaCa8V4 cuboctahedra, edges with eight equivalent VCa12 cuboctahedra, edges with sixteen CaCa8V4 cuboctahedra, faces with four equivalent VCa12 cuboctahedra, and faces with fourteen CaCa8V4 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.61 Å) Ca–Ca bond lengths. All Ca–V bond lengths are 3.61 Å. In the second Ca site, Ca is bonded to eight equivalent Ca and four equivalent V atoms to form distorted CaCa8V4 cuboctahedra that share corners with four equivalent CaCa8V4 cuboctahedra, corners with eight equivalent VCa12 cuboctahedra, edges with twenty-four CaCa8V4 cuboctahedra, faces with six equivalent VCa12 cuboctahedra, and faces with twelve CaCa8V4 cuboctahedra. All Ca–V bond lengths are 3.59 Å. V is bonded to twelve Ca atoms to form VCa12 cuboctahedra that share corners with four equivalent VCa12 cuboctahedra, corners with eight equivalent CaCa8V4 cuboctahedra, edges with eight equivalent VCa12 cuboctahedra, edges with sixteen equivalent CaCa8V4 cuboctahedra, faces with four equivalent VCa12 cuboctahedra, and faces with fourteen CaCa8V4 cuboctahedra.