DOI: 10.17188/1686648
title: Materials Data on Na2ZnP4(H4O5)4 by Materials Project

description: Na2ZnP4(H4O5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one ZnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. 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 0.98 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 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.