Materials Data on Tb3NbO7 by Materials Project

Abstract

Tb3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OTb3Nb tetrahedra.