Materials Data on Sr2ZnReO6 by Materials Project

Abstract

Sr2ReZnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Re–O bond lengths are 1.94 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom.