Materials Data on Tb3SbO7 by Materials Project

Abstract

Tb3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.65 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Tb–O bond distances ranging from 2.23–2.48 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 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 four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.