Materials Data on Fe2H13C6NCl2O11 by Materials Project

Abstract

Fe2C4HO9Cl2CH3CH3NH2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four methane molecules, four methylammonium molecules, eight water molecules, and one Fe2C4HO9Cl2 framework. In the Fe2C4HO9Cl2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. The Fe–Cl bond length is 2.28 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. The Fe–Cl bond length is 2.27 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ 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. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ 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. In the fourth C+1.33+ site, C+1.33+ 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. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.