Materials Data on NaCoBP2H4O11 by Materials Project

Abstract

NaCoBP2H4O11 crystallizes in the hexagonal P6_122 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 2.43–2.60 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+ and one P5+ atom.