Materials Data on NbS2NO9 by Materials Project

Abstract

(NbS2O9)2N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two NbS2O9 sheets oriented in the (0, 0, 1) direction. In each NbS2O9 sheet, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.72–2.38 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of S–O bond distances ranging from 1.43–1.53 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 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ 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 single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom.