Materials Data on Y2Ti3O9 by Materials Project

Abstract

Y2Ti3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Y3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ti4+ atoms.