Materials Data on W4NO12 by Materials Project

Abstract

(WO3)8N2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of three ammonia molecules and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms.