Materials Data on ZnCu2PH7O9 by Materials Project

Abstract

Cu2ZnPH7O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.61 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with three equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CuO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form distorted edge-sharing OCu3H tetrahedra. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+, one P5+, and one H1+ atom.