Materials Data on LaY3Ti4O14 by Materials Project

Abstract

LaY3Ti4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.32 Å) and six longer (2.56 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.53 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 YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three equivalent Y3+ atoms to form corner-sharing OLaY3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ti4+ atoms.