Materials Data on KP2WO8 by Materials Project
KWP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.29 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.76–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W5+ and one P5+ atom.