Materials Data on SnPH5NO4F by Materials Project

Abstract

NH4SnPHO4F crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two SnPHO4F sheets oriented in the (0, 0, 1) direction. In each SnPHO4F sheet, Sn2+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one F1- atom. Both Sn–O bond lengths are 2.16 Å. The Sn–F bond length is 2.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. F1- is bonded in a single-bond geometry to one Sn2+ atom.