Materials Data on Tb2(SO4)3 by Materials Project

Abstract

Tb2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six SO4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.27 Å) Tb–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–34°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom.