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DOE OSTI2020

Materials Data on Ni(ClO2)2 by Materials Project

Ni(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ni(O2Cl)2 clusters. Ni is bonded in an octahedral geometry to four O and two Cl atoms. There are a spread of Ni–O bond distances ranging from 1.83–1.88 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Ni–Cl bond lengths. There are four 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. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO4)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 Ni(ClO)2 by Materials Project

Ni(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(OCl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded to two equivalent O and four Cl atoms to form distorted edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 1.78 Å. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–Cl bond lengths. O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

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 Ni(ClO)2 by Materials Project

NiCl2O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two NiCl2 ribbons oriented in the (0, 1, 0) direction. In each NiCl2 ribbon, Ni is bonded in a square co-planar geometry to four Cl atoms. All Ni–Cl bond lengths are 2.33 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni 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 Ni(ClO2)2 by Materials Project

NiO4NiCl4NiO4ClO2ClO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 67952-07-2 molecule, one oxygen molecule, one NiCl4 cluster, one NiO4 cluster, and one NiO4Cl cluster. In the NiCl4 cluster, Ni is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.19 Å) Ni–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the NiO4 cluster, Ni is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.60 Å) and one longer (1.95 Å) Ni–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the NiO4Cl cluster, Ni is bonded in a T-shaped geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2ClO3 by Materials Project

Ni2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. Both Ni–Cl bond lengths are 2.45 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. The Ni–Cl bond length is 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
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↗