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DOE OSTI2020

Materials Data on NiSeO4 by Materials Project

NiSeO4 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 SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.13 Å) Ni–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.65 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiSeO10 by Materials Project

NiO6SeO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four NiO6 clusters and four SeO4 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 1.80–1.87 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. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.69 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiSeO5 by Materials Project

NiSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiSeO5 sheet oriented in the (1, 0, 0) direction. Ni4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.65 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one O2- atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiSeO3 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 Ni3(SeO4)2 by Materials Project

(Ni6Se4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Ni6Se4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.41 Å. In the Ni6Se4O15 framework, there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ni4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni4+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni4+ and one Se2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiSeO5 by Materials Project

NiSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3Se3O10 by Materials Project

Ni3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.20 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded to three Ni+3.33+ and one Se+3.33+ atom to form distorted edge-sharing ONi3Se trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiSeO3 by Materials Project

36 MATERIALS SCIENCE↗