Materials Data on Sm3Ti4CoO14 by Materials Project

Abstract

Sm3Ti4CoO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form SmO8 hexagonal bipyramids that share edges with four equivalent SmO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.97 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 edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Co3+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.61 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Co3+ atom to form corner-sharing OSm3Co tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ti4+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms.