Materials Data on YTiO3 by Materials Project

Abstract

YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.