Materials Data on Sr5ZrTi4O15 by Materials Project

Abstract

Sr5ZrTi4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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, a faceface with one ZrO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.86 Å. 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 equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.79 Å) and six longer (2.82 Å) Sr–O bond lengths. 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 three equivalent ZrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.93 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.09 Å. 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 three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. 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 three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent 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 Ti4+ atoms.