Materials Data on Fe2PH2CO7 by Materials Project

Abstract

Fe2CPH2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.30 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 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 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe+2.50+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.50+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.50+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one H1+ atom.