Materials Data on KYP2O7 by Materials Project

Abstract

KYP2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.25 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.28 Å) Y–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms.