Materials Data on SnPO4F by Materials Project

Abstract

SnPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sn4+ is bonded to four O2- and two equivalent F1- atoms to form SnO4F2 octahedra that share corners with two equivalent SnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. Both Sn–F bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.