Materials Data on Y3NbO7 by Materials Project

Abstract

Y3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.56 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.20 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with four equivalent OY3Nb tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OY3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Nb5+ atoms.