Materials Data on Sr3Ca by Materials Project

Abstract

Sr3Ca is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ca4 cuboctahedra, edges with six equivalent CaSr12 cuboctahedra, edges with twelve equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ca4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.12–4.22 Å. All Sr–Ca bond lengths are 4.17 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with six equivalent CaSr12 cuboctahedra, corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eighteen equivalent SrSr8Ca4 cuboctahedra, faces with eight equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.