Materials Data on YTi2O4 by Materials Project

Abstract

YTi2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.13 Å) and one longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.12 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids.