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DOE OSTI2020

Materials Data on Ni(ClO3)2 by Materials Project

Ni(O2Cl)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two Ni(O2Cl)2 clusters. In each Ni(O2Cl)2 cluster, Ni is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All Ni–O bond lengths are 1.82 Å. Both Ni–Cl bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. Cl is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(ClO3)2 by Materials Project

Ni(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Ni–O bond lengths are 2.09 Å. Both Ni–Cl bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. Cl is bonded in a distorted single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(ClO3)2 by Materials Project

NiO4O2Cl2 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two oxygen molecules, and two NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.76 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH12(ClO6)2 by Materials Project

Ni(H2O)6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four nsvfpfuroxfzjs-uhfffaoysa-n molecules and eight ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(ClO6)2 by Materials Project

NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH12(ClO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu3NiH6(ClO3)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2NiSe2(ClO3)2 by Materials Project

36 MATERIALS SCIENCE↗