Materials Data on Sn3PO4F3 by Materials Project

Abstract

Sn3F3PO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two equivalent F1- atoms. There are one shorter (2.15 Å) and one longer (2.59 Å) Sn–O bond lengths. There are one shorter (2.12 Å) and one longer (2.33 Å) Sn–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sn2+ atoms.