Materials Data on Fe3P2H3O8 by Materials Project

Abstract

Fe3P2H3O8 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded in a distorted rectangular see-saw-like geometry to one H+0.33- and four O2- atoms. The Fe–H bond length is 2.33 Å. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a 7-coordinate geometry to two H+0.33- and five O2- atoms. There is one shorter (1.66 Å) and one longer (2.01 Å) Fe–H bond length. There are a spread of Fe–O bond distances ranging from 1.97–2.58 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to one H+0.33- and four O2- atoms to form distorted FeHO4 trigonal bipyramids that share corners with four PO4 tetrahedra. The Fe–H bond length is 1.80 Å. There are a spread of Fe–O bond distances ranging from 1.99–2.11 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 two equivalent FeHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.33+ atoms. In the second H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to two Fe+2.33+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to one Fe+2.33+ and one H+0.33- atom. The H–H bond length is 1.00 Å. In the fourth H+0.33- site, H+0.33- is bonded in a linear geometry to two equivalent H+0.33- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom.