Materials Data on CaLa by Materials Project

Abstract

CaLa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent La atoms to form CaCa6La6 cuboctahedra that share corners with eighteen equivalent CaCa6La6 cuboctahedra, edges with six equivalent CaCa6La6 cuboctahedra, edges with twelve equivalent LaCa6La6 cuboctahedra, faces with eight equivalent CaCa6La6 cuboctahedra, and faces with twelve equivalent LaCa6La6 cuboctahedra. All Ca–Ca bond lengths are 3.78 Å. All Ca–La bond lengths are 3.83 Å. La is bonded to six equivalent Ca and six equivalent La atoms to form LaCa6La6 cuboctahedra that share corners with eighteen equivalent LaCa6La6 cuboctahedra, edges with six equivalent LaCa6La6 cuboctahedra, edges with twelve equivalent CaCa6La6 cuboctahedra, faces with eight equivalent LaCa6La6 cuboctahedra, and faces with twelve equivalent CaCa6La6 cuboctahedra. All La–La bond lengths are 3.78 Å.