Materials Data on Sr4Zr3O10 by Materials Project

Abstract

Sr4Zr3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Zr4+ atoms.