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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaV2O4 by Materials Project

NaV2O4 crystallizes in the orthorhombic Pnma 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 2.38–2.63 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.99–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2O4 by Materials Project

NaV2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. All Na–O bond lengths are 2.18 Å. V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent VO6 octahedra. There are four shorter (2.00 Å) and two longer (2.08 Å) V–O bond lengths. O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2O4 by Materials Project

NaV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.40 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.56 Å) Na–O bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.50+ atoms to form ONa2V3 trigonal bipyramids that share corners with five equivalent ONa2V3 trigonal bipyramids, corners with two equivalent ONaV3 trigonal pyramids, edges with four equivalent ONa2V3 trigonal bipyramids, and edges with two equivalent ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted ONaV3 trigonal pyramids that share corners with four equivalent ONa2V3 trigonal bipyramids, corners with three equivalent ONaV3 trigonal pyramids, and edges with four equivalent ONa2V3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2O4 by Materials Project

NaV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.79 Å. V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗