Materials Data on Tb2Nb2S7O30 by Materials Project

Tb2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.