Materials Data on Gd2Nb2S7O30 by Materials Project

Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O 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 S sites. In the first S site, S is bonded to four O 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 (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O 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 S site, S is bonded to four O 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 O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Gd and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.