Materials Data on Sn3PO6 by Materials Project

Abstract

Sn3PO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.26 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.43 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.33+ and one P5+ atom.