Materials Data on Sr2ZrO4 by Materials Project

Abstract

Sr2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Zr4+ atom to form distorted OSr5Zr octahedra that share corners with seventeen OSr4Zr2 octahedra, edges with eight equivalent OSr5Zr octahedra, and faces with four equivalent OSr4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.