Materials Data on K3PO3F2 by Materials Project

Abstract

K3PO3F2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.68 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All K–O bond lengths are 3.02 Å. There are two shorter (2.66 Å) and two longer (2.74 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.70 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.12 Å. There are two shorter (2.79 Å) and two longer (3.11 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°.