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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCo2H3(SeO5)2 by Materials Project

Na(SeO2)2Co2HO4H2O2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two hydrogen molecules; two hydrogen peroxide molecules; two Co2HO4 ribbons oriented in the (0, 1, 0) direction; and two Na(SeO2)2 ribbons oriented in the (0, 1, 0) direction. In each Co2HO4 ribbon, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one O2- atom. In each Na(SeO2)2 ribbon, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.65 Å. In the second Se6+ site, Se6+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Se–O bond lengths are 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2H3(SeO5)2 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 Na2CoH4(SeO5)2 by Materials Project

Na2CoH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2CoH4(SeO5)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.18 Å) Co–O bond lengths. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 1.68–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co2+, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Se6+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2HSe2O7 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 NaCo2H3(SeO5)2 by Materials Project

NaCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.20 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 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 four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗