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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.56 Å. Sb5+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Sb–O bond lengths are 2.01 Å. O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 is Orthorhombic Perovskite structured and 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 2.32–2.74 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb5O8 by Materials Project

NaSb5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.67 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.31 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.29 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.71 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Sb3+ atoms to form distorted edge-sharing ONa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sb4O7 by Materials Project

Na2Sb4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.55 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.21 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing ONa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing ONa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent SbO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.35 Å) and three longer (2.61 Å) Na–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are three shorter (2.01 Å) and three longer (2.04 Å) Sb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbO3 by Materials Project

Na3SbO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.42–2.47 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.99 Å. O2- is bonded to five equivalent Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedral tilt angles are 18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbO4 by Materials Project

Na3SbO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c 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 NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Na–O bond distances ranging from 2.37–2.45 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 SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SbO6 octahedra, edges with three equivalent SbO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.20 Å) and four longer (2.49 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent NaO6 pentagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO2 by Materials Project

NaSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.90 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.23 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb3O8 by Materials Project

NaSb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.59 Å) Na–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to seven O2- atoms to form distorted SbO7 trigonal bipyramids that share corners with two equivalent SbO8 hexagonal bipyramids, corners with two equivalent SbO7 trigonal bipyramids, edges with two equivalent SbO8 hexagonal bipyramids, and edges with two equivalent SbO7 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.98–2.50 Å. In the second Sb5+ site, Sb5+ is bonded to eight O2- atoms to form distorted SbO8 hexagonal bipyramids that share corners with four equivalent SbO7 trigonal bipyramids, edges with two equivalent SbO8 hexagonal bipyramids, and edges with four equivalent SbO7 trigonal bipyramids. There are four shorter (2.06 Å) and four longer (2.20 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5SbO5 by Materials Project

Na5SbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Na–O bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Na–O bond distances ranging from 2.29–2.54 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.37 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NaO5 square pyramids, edges with four NaO5 square pyramids, and edges with six NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 2.00–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the second O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–28°. In the third O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the fourth O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7SbO6 by Materials Project

Na7SbO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.28–2.42 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 2.26–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.78 Å) Na–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.10 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb3O8 by Materials Project

NaSb3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Na–O bond distances ranging from 2.23–2.37 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with seven SbO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Sb–O bond distances ranging from 1.96–2.26 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with five SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Sb–O bond distances ranging from 1.96–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb5+ atoms.

36 MATERIALS SCIENCE↗