Materials Data on SnPO4 by Materials Project

Abstract

SnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPO4 sheets oriented in the (0, 1, 0) direction. Sn3+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent SnO6 pentagonal pyramids. There are a spread of Sn–O bond distances ranging from 2.26–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent SnO6 pentagonal pyramids. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn3+ and one P5+ atom.