Materials Data on TbNbO4 by Materials Project

Abstract

TbNbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.84 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OTb3Nb tetrahedra.