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DOE OSTI2020

Materials Data on Na2V2O5 by Materials Project

Na2V2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with five VO4 tetrahedra and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.75–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.72–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2V2O5 by Materials Project

Na2V2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.05 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three VO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.87 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2V2O5 by Materials Project

Na2V2O5 crystallizes in the orthorhombic Ima2 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 2.34–2.89 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V4+ atoms to form distorted corner-sharing ONa2V2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2V2O5 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 Na2V2O5 by Materials Project

36 MATERIALS SCIENCE↗