Materials Data on NaCoP3(H4O5)2 by Materials Project

NaCoP3(H4O5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five PHO3 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. The P–H bond length is 1.40 Å. 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 one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H+0.25+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent H+0.25+ sites. In the first H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.25+ site, H+0.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the fifth H+0.25+ site, H+0.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the sixth H+0.25+ site, H+0.25+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the seventh H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.25+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.25+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H+0.25+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H+0.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H+0.25+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H+0.25+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom.