Materials Data on K2SbPO6 by Materials Project

Abstract

K2SbPO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.43 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two equivalent SbO6 octahedra, and edges with three equivalent KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent K1+ and two equivalent Sb5+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms.