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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaVCdO4 by Materials Project

NaCdVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.49 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.28 Å) and four longer (2.38 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaVCdO4 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 NaV4Cd3O12 by Materials Project

NaV4Cd3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.36–2.67 Å. There are two inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.67 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two V+4.25+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗