Materials Data on SrLa3Ti2(CoO6)2 by Materials Project

Abstract

SrLa3Ti2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) La–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 six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.88–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.96 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, one Ti4+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, one Ti4+, and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one Co+2.50+ atom.