Materials Data on Ca3Zn by Materials Project

Abstract

Ca3Zn 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 in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.