Materials Data on Ca3Y by Materials Project
Ca3Y is beta Cu3Ti-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 Y atoms to form CaCa8Y4 cuboctahedra that share corners with twelve equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra. There are four shorter (3.81 Å) and four longer (3.84 Å) Ca–Ca bond lengths. All Ca–Y bond lengths are 3.84 Å. In the second Ca site, Ca is bonded to eight equivalent Ca and four equivalent Y atoms to form CaCa8Y4 cuboctahedra that share corners with four equivalent CaCa8Y4 cuboctahedra, corners with eight equivalent YCa12 cuboctahedra, edges with twenty-four CaCa8Y4 cuboctahedra, faces with six equivalent YCa12 cuboctahedra, and faces with twelve CaCa8Y4 cuboctahedra. All Ca–Y bond lengths are 3.81 Å. Y is bonded to twelve Ca atoms to form YCa12 cuboctahedra that share corners with four equivalent YCa12 cuboctahedra, corners with eight equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen equivalent CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra.