Materials Data on TaWNO6 by Materials Project

(TaWO6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one TaWO6 framework. In the TaWO6 framework, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom.