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DOE OSTI2020

Materials Data on NiH10(SeO5)2 by Materials Project

NiH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NiH10(SeO5)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.56 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH2SeO5 by Materials Project

NiH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3H2Se3O10 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 NiH10(SeO5)2 by Materials Project

NiH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH2SeO5 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH4SeO5 by Materials Project

36 MATERIALS SCIENCE↗