Materials Data on P4C2Se3N2 by Materials Project

Abstract

C2P4N2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 3,6-dicyano-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. In the second C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the second P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P5+ atoms.