DOI: 10.17188/1733936
title: Materials Data on P2H10N6O by Materials Project

description: P2N6H10O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P2N6H10O clusters. In four of the P2N6H10O clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is one shorter (1.61 Å) and two longer (1.69 Å) P–N bond length. The P–O bond length is 1.52 Å. In the second 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 1.60–1.66 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one P5+ atom. In four of the P2N6H10O clusters, there are two inequivalent P5+ sites. In the first 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 1.61–1.69 Å. The P–O bond length is 1.52 Å. In the second 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 1.58–1.67 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one P5+ atom.