Materials Data on PCSN3O2 by Materials Project

Abstract

CPN3SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CPN3SO2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.21–1.46 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.19 Å. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 2.11 Å. There is one shorter (1.46 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+, one N1-, and one S2- atom. The N–N bond length is 1.26 Å. The N–S bond length is 3.28 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.65 Å. In the third N1- site, N1- is bonded in a distorted bent 150 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the fifth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the sixth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one P5+ and two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one P5+ and one N1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.