Materials Data on NaSnPHO4F by Materials Project
NaSnPHO4F crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSnPHO4F sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 1-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.55 Å. There are a spread of Na–F bond distances ranging from 2.21–2.95 Å. Sn2+ is bonded in a 3-coordinate geometry to two equivalent O2- and one F1- atom. Both Sn–O bond lengths are 2.21 Å. The Sn–F bond length is 2.06 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, 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 2-coordinate geometry to four equivalent Na1+ and one Sn2+ atom.