Materials Data on K2YHf(PO4)3 by Materials Project

Abstract

K2YHf(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.48 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Y3+, and one P5+ atom.