Materials Data on Sr2ZrMoO6 by Materials Project

Abstract

Sr2ZrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 ZrO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.92–2.95 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent ZrO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.11 Å) Zr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.08 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mo6+ atoms.