Materials Data on Sr3MoO6 by Materials Project

Abstract

Sr3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 SrO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 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 Sr–O bond lengths are 2.36 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent SrO6 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 five Sr2+ and one Mo6+ atom.