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All sourcesNASA NTRSDOE OSTI
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 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↗