Materials Data on SnP2O9 by Materials Project

Abstract

(Sn(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Sn(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Sn(PO4)2 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.