DOI: 10.17188/1291324
title: Materials Data on Zn5P6H22(NO11)2 by Materials Project

description: Zn5P6(H7O11)2(NH4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonium molecules and one Zn5P6(H7O11)2 sheet oriented in the (1, 0, 0) direction. In the Zn5P6(H7O11)2 sheet, there are three 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 PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P+3.67+ site, P+3.67+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ is bonded to one H+0.82+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P+3.67+ atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P+3.67+ atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one P+3.67+ atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.82+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P+3.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P+3.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.82+ atoms.