Materials Data on SrZrO3 by Materials Project

Abstract

SrZrO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.92 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.11 Å) and four longer (2.12 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms.