Materials Data on Lu2Nb2O7 by Materials Project

Abstract

Lu2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.38 Å) Lu–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Nb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.