Materials Data on P4N6O by Materials Project

Abstract

P4ON6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.72 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.71 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.72 Å. In the fifth P5+ site, P5+ is bonded to three N3- and one O2- atom to form a mixture of corner and edge-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.53–1.69 Å. The P–O bond length is 1.60 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.69 Å. The P–O bond length is 1.67 Å. In the seventh P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.57 Å) and one longer (1.67 Å) P–N bond length. The P–O bond length is 1.60 Å. In the eighth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.57 Å) and one longer (1.68 Å) P–N bond length. The P–O bond length is 1.59 Å. In the ninth P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.72 Å. In the tenth P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.57 Å) and one longer (1.67 Å) P–N bond length. The P–O bond length is 1.60 Å. In the eleventh P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. The P–O bond length is 1.60 Å. In the twelfth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.71 Å. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the eleventh N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the twelfth N3- site, N3- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the thirteenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.