Materials Data on Tb2(MoO4)3 by Materials Project

Abstract

Tb2(MoO4)3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.26–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent TbO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with four equivalent TbO7 hexagonal pyramids. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Mo6+ atom.