Materials Data on Sn2P2O7 by Materials Project

Abstract

Sn2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first 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 2.15–2.28 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.18 Å) and one longer (2.26 Å) Sn–O bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.20 Å. In the fourth 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 (2.18 Å) Sn–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.