Materials Data on Sr2CaMoO6 by Materials Project

Abstract

Sr2CaMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 2.96 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.24 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ca2+, and one Mo6+ atom.