Materials Data on SnP2O9 by Materials Project

Abstract

SnP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Sn–O bond lengths. 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 33–45°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 2.09 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent O atoms.