DOE OSTI2020
Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.