Materials Data on Gd3NbO7 by Materials Project

Abstract

Gd3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.31 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.57 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.23 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra and edges with four equivalent OGd3Nb tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OGd3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.