Materials Data on P4SeO7 by Materials Project

Abstract

P4SeO7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P4SeO7 clusters. there are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.70 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P4+ site, P4+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is two shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.70 Å. Se2- is bonded in a single-bond geometry to one P4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms.