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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeMo3(NO6)2 by Materials Project

Te(MoO4)3N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of four ammonia molecules and one Te(MoO4)3 framework. In the Te(MoO4)3 framework, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Te–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo6(NO6)4 by Materials Project

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.

36 MATERIALS SCIENCE↗