Materials Data on Sr4ZrTi3O12 by Materials Project

Abstract

Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.83 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.97 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.93 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.10 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms.