Materials Data on FePH5CO8 by Materials Project

Abstract

(FeCPH4O8)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeCPH4O8 framework. In the FeCPH4O8 framework, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.69 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.59–1.72 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.