Materials Data on Sr2ZrVO6 by Materials Project

Abstract

Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/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 VO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.10 Å) Zr–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one V4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one V4+ atom.