Materials Data on SnPOF7 by Materials Project

Abstract

SnPOF7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SnPOF7 clusters. Sn4+ is bonded to one O2- and five F1- atoms to form distorted SnOF5 octahedra that share a cornercorner with one POF3 tetrahedra and an edgeedge with one SnOF5 octahedra. The Sn–O bond length is 2.18 Å. There are a spread of Sn–F bond distances ranging from 1.93–2.15 Å. P5+ is bonded to one O2- and three F1- atoms to form POF3 tetrahedra that share a cornercorner with one SnOF5 octahedra. The corner-sharing octahedral tilt angles are 34°. The P–O bond length is 1.47 Å. There is one shorter (1.52 Å) and two longer (1.53 Å) P–F bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.