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DOE OSTI2020

Materials Data on NaVO3 by Materials Project

NaVO3 crystallizes in the monoclinic C2/c 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 six equivalent VO4 tetrahedra and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NaO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom.

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DOE OSTI2020

Materials Data on NaVO2 by Materials Project

NaVO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.40 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All V–O bond lengths are 2.08 Å. O2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of corner and edge-sharing ONa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV2O5 by Materials Project

NaV2O5 crystallizes in the orthorhombic Pmn2_1 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 2.50–2.80 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV6O11 by Materials Project

NaV6O11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent VO6 octahedra, edges with three equivalent VO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Na–O bond lengths. There are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with twelve VO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are three shorter (1.89 Å) and two longer (2.26 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.03 Å) and three longer (2.04 Å) V–O bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent NaO12 cuboctahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is four shorter (1.94 Å) and two longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.50+ atoms. In the third 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 NaV2O5 by Materials Project

NaV2O5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. There are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the third V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent V+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent V+4.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms.

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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.

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Materials Data on Na5V7O14 by Materials Project

Na5V7O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with three NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent V+3.29+ sites. In the first V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three NaO6 octahedra, edges with five NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the second V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the third V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share corners with nine ONa2V3 square pyramids, edges with three equivalent ONa3V3 octahedra, and edges with five ONa2V3 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and three V+3.29+ atoms to form ONa3V3 octahedra that share a cornercorner with one ONa3V3 octahedra, corners with five ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with eleven ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, edges with three equivalent ONa3V3 octahedra, and edges with five ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, edges with two equivalent ONa3V3 octahedra, and edges with six ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share corners with nine ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form distorted ONa2V3 square pyramids that share corners with two equivalent ONa3V3 octahedra, corners with seven ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV5O8 by Materials Project

NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 2.13–2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the third O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids.

36 MATERIALS SCIENCE↗

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Materials Data on Na3V5O10 by Materials Project

Na3V5O10 crystallizes in the triclinic P-1 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 distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with three NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are two shorter (2.40 Å) and four longer (2.46 Å) Na–O bond lengths. There are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with three NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.40+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three V+3.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids.

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 Na3VO3 by Materials Project

Na3VO3 is Ilmenite-like structured and 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 distorted NaO4 tetrahedra that share corners with five equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the third 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 2.39–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.45 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom.

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 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV6O11 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaV4O10 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

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↗