Materials Data on LuNbO4 by Materials Project

Abstract

LuNbO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–O bond distances ranging from 2.14–2.36 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Lu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLu3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Lu3+ and two equivalent Nb5+ atoms.