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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
(NiHSO3)2(H2)5(H2O)4(H2O2)2(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of three hydrogen molecules; one hydrogen peroxide molecule; two water molecules; two water molecules; and one NiHSO3 ribbon oriented in the (1, 0, 0) direction. In the NiHSO3 ribbon, Ni2+ is bonded in a linear geometry to two O2- atoms. Both Ni–O bond lengths are 1.87 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.63 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom.