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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiSO4 by Materials Project

NiSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SO4)2 by Materials Project

Ni(SO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2(SO4)3 by Materials Project

Ni2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–46°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO9 by Materials Project

NiSO7O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule and one NiSO7 sheet oriented in the (0, 0, 1) direction. In the NiSO7 sheet, Ni is bonded to five O atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the second 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 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one S and one O atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO10 by Materials Project

NiO6SO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2(SO4)3 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 NiSO8 by Materials Project

NiSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiSO8 clusters. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.75–2.17 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S 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 fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO11 by Materials Project

NiO7SO4 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO7 clusters. In each NiO7 cluster, Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.65–2.19 Å. There are seven 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 1.38 Å. 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 bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2O9 by Materials Project

NiO4SO2SO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, four sulfur trioxide molecules, and four NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SO4)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 Ni2(SO4)3 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 NiSO9 by Materials Project

NiO6SO3 crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three sulfur trioxide molecules and three NiO6 clusters. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is three shorter (1.81 Å) and three longer (1.82 Å) Ni–O bond length. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SO6)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(SO4)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(SO6)2 by Materials Project

NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.74–1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. 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 2-coordinate geometry to one Ni and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSO9 by Materials Project

NiSO9 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one NiSO9 ribbon oriented in the (0, 1, 0) direction. Ni is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.18 Å. S is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ni, one S, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.77 Å. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ni and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SO6)2 by Materials Project

NiO6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one NiO6 cluster. In the NiO6 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.63 Å) and two longer (2.15 Å) Ni–O bond length. There are three 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 single-bond geometry to one Ni atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2(SO4)3 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↗