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FeH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent H1- atoms to form a mixture of face and corner-sharing FeH12 cuboctahedra. All Fe–H bond lengths are 1.85 Å. H1- is bonded in a square co-planar geometry to four equivalent Fe3+ atoms.
(FeH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.53+ atom.