Materials Data on NaFe2P2HO8 by Materials Project

Abstract

NaFe2P2HO8 crystallizes in the triclinic P-1 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 2.36–2.97 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 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 corners with three FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom.