Materials Data on P4SeO6 by Materials Project

Abstract

P4SeO6 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4SeO6 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.69 Å. In the second P+3.50+ site, P+3.50+ 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 third P+3.50+ site, P+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.67 Å) and one longer (1.70 Å) P–O bond length. In the fourth P+3.50+ site, P+3.50+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The P–Se bond length is 2.06 Å. There is one shorter (1.62 Å) and two longer (1.63 Å) P–O bond length. Se2- is bonded in a single-bond geometry to one P+3.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+3.50+ atoms.