Materials Data on FeH24C6(IO3)2 by Materials Project

FeH24(CO)6(I)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and one FeH24(CO)6 cluster. In the FeH24(CO)6 cluster, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CH3O tetrahedra. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. There are three inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eleven 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom.