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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3Se4 by Materials Project

Ni3Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ni–Se bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.40–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Se4(ClO5)2 by Materials Project

Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Se4 by Materials Project

Ni3Se4 is Hausmannite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four Se2- atoms to form corner-sharing NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–Se bond lengths are 2.32 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids.

36 MATERIALS SCIENCE↗