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DOE OSTI2020

Materials Data on Na3VO4 by Materials Project

Na3VO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.98 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 2.32–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one V5+ atom to form distorted edge-sharing ONa4V square pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one V5+ atom.

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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.

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Materials Data on Na6V2O7 by Materials Project

Na6V2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.24–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with three VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. In the fifth 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 2.43–3.09 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.42 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 a cornercorner with one VO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom.

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Materials Data on Na2VO3 by Materials Project

Na2VO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent VO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Na–O bond distances ranging from 2.27–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Na–O bond distances ranging from 2.25–2.47 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of V–O bond distances ranging from 1.89–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent V4+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–15°.

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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.

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Materials Data on Na7V2O6 by Materials Project

Na7V2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.39 Å. In the third 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 2.44–2.71 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. V+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted face, edge, and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 50–55°. In the second O2- site, O2- is bonded to five Na1+ and one V+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 40–55°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V+2.50+ atom.

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Materials Data on Na3V5O23 by Materials Project

Na3V5O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.86 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.42 Å. In the second V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.31 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.35 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and two V atoms. In the third O site, O is bonded in a linear geometry to one Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to one Na and three V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a water-like geometry to two V atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.26 Å. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Na atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a water-like geometry to one Na and one O atom.

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Materials Data on NaVO3 by Materials Project

NaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.67 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent V5+ atoms.

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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.

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Materials Data on NaV6O11 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

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Materials Data on NaV2O4 by Materials Project

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Materials Data on Na9V14O35 by Materials Project

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Materials Data on NaV6O11 by Materials Project

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Materials Data on NaV4O10 by Materials Project

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Materials Data on Na3V5O10 by Materials Project

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Materials Data on Na3V5O10 by Materials Project

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Materials Data on Na3V24O58 by Materials Project

Na3V24O58 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.68 Å. In the third Na site, Na is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.43 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.39 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.45 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.36 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.29 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.39 Å. In the fifteenth V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the seventeenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.41 Å. In the eighteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.50 Å. In the nineteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the twentieth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twenty-first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.42 Å. In the twenty-second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the twenty-third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the seventh O site, O is bonded to four V atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eighth O site, O is bonded to four V atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O site, O is bonded in a distorted single-bond geometry to two V atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na and two V atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to four V atoms. In the eighteenth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one V atom. In the twenty-ninth O site, O is bonded in a linear geometry to two V atoms. In the thirtieth O site, O is bonded in a linear geometry to two V atoms. In the thirty-first O site, O is bonded in a linear geometry to two V atoms. In the thirty-second O site, O is bonded in a linear geometry to two V atoms. In the thirty-third O site, O is bonded in a single-bond geometry to one V atom. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one V atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the forty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four V atoms. In the forty-fifth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the forty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fiftieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fifty-first O site, O is bonded in a distorted single-bond geometry to two V atoms. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Na and two V atoms. In the fifty-third O site, O is bonded to four V atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fifty-fourth O site, O is bonded to four V atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fifty-fifth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the fifty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the fifty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2VO3 by Materials Project

36 MATERIALS SCIENCE↗