Materials Data on YTiNbO6 by Materials Project

Abstract

YNbTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms.