Materials Data on Sn8P2O13 by Materials Project

Abstract

Sn8P2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.66 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.76 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.26 Å) Sn–O bond lengths. In the sixth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. In the third O2- site, O2- is bonded to four Sn2+ atoms to form distorted edge-sharing OSn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Sn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom.