DOI: 10.17188/1711829
title: Materials Data on Zn3P6H30(N3O13)2 by Materials Project

description: Zn3P6H22(N3O11)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and one Zn3P6H22(N3O11)2 sheet oriented in the (0, 1, 0) direction. In the Zn3P6H22(N3O11)2 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PN2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share corners with two ZnO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.23 Å.