Materials Data on Ce2Nb2S7O30 by Materials Project

Abstract

Ce2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.53 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 1.82–2.19 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°. 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 two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.50 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 26°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ 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 Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ 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 Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.