Materials Data on Tb2(WO4)3 by Materials Project

Abstract

Tb2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.26–2.30 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.30 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. All W–O bond lengths are 1.81 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.