Materials Data on NaTaWO6 by Materials Project

Abstract

NaTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Na–O bond lengths. 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 39–43°. 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 36–39°. 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 2-coordinate geometry to one Na1+, one Ta5+, and one W6+ atom. 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 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.