Materials Data on Fe5P4(H3O10)2 by Materials Project

Abstract

Fe5P4(H3O10)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.08–2.37 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.36 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 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 FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe+2.80+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.80+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.80+ and one P5+ atom.