Materials Data on Cu2GeP2(H5O7)2 by Materials Project

Abstract

Cu2GeP2(H5O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one GeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. 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 water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Ge4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom.