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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiH8(ClO2)2 by Materials Project

NiH8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NiH8(O2Cl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.15 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Cl bond lengths. There are eight 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH12(ClO6)2 by Materials Project

NiO6(H2O)6Cl2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, twenty-four water molecules, and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in a hexagonal planar geometry to six equivalent O atoms. All Ni–O bond lengths are 1.79 Å. O is bonded in a distorted single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH16(ClO8)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 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 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 NiH2(ClO2)2 by Materials Project

NiH2(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiH2(O2Cl)2 clusters. Ni is bonded in a 5-coordinate geometry to four O and one Cl atom. There are a spread of Ni–O bond distances ranging from 1.75–2.05 Å. The Ni–Cl bond length is 2.48 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ni and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one Cl atom. The O–Cl bond length is 1.59 Å. 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 distorted single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗