Materials Data on Sr2TiMoO6 by Materials Project

Abstract

Sr2TiMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mo–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mo4+ atom.