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Results for “H-Mn-O-Se”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnH2SeO5 by Materials Project

MnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH2(SeO4)2 by Materials Project

MnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent H1+ sites. In the first 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 second 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 (1.69 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnHSeO4 by Materials Project

MnHSeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to two equivalent H1+ and four O2- atoms to form MnH2O4 octahedra that share corners with two equivalent MnH2O4 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. Both Mn–H bond lengths are 1.78 Å. There are two shorter (1.99 Å) and two longer (2.13 Å) Mn–O bond lengths. H1+ is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnH2O4 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3H2Se3O10 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 MnH10SeO9 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↗