Materials Data on Sr4Zr3TiO12 by Materials Project

Abstract

Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. There are three 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 24–25°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are four shorter (2.10 Å) and two longer (2.17 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are two shorter (2.09 Å) and four longer (2.14 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Zr4+, and one Ti4+ atom.