Materials Data on Sr2LiReO6 by Materials Project

Abstract

Sr2LiReO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Li–O bond lengths are 2.08 Å. 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 LiO6 octahedra, and faces with four equivalent ReO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.82 Å) Sr–O bond lengths. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Sr2+, and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Sr2+, and one Re7+ atom.