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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaFe3H6(SO7)2 by Materials Project

NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.73 Å) and six longer (2.99 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.02 Å) and two longer (2.08 Å) Fe–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe3H6(SO7)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 NaFe2H3(SO4)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 NaFe6H12S4O29 by Materials Project

(NaFe6H12(SO7)4)2O2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional and consists of one water molecule and one NaFe6H12(SO7)4 framework. In the NaFe6H12(SO7)4 framework, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.01 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Fe, and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Fe, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Fe, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Fe and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Fe and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na, two Fe, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe9H18(S3O22)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 Na2FeH8(SO6)2 by Materials Project

Na2FeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 (1.00 Å) and one longer (1.72 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗