Materials Data on SrZrO3 by Materials Project

SrZrO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.97 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 0–13°. There are a spread of Zr–O bond distances ranging from 2.03–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.