Materials Data on Dy3NbO7 by Materials Project

Abstract

Dy3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.27 Å) and four longer (2.28 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.09–2.57 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 Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four equivalent ODy3Nb tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ODy3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms.