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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSb3F10 by Materials Project

NaSb3F10 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.34 Å) and three longer (2.38 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SbF5 by Materials Project

Na2SbF5 crystallizes in the orthorhombic P2_12_12_1 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 F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent SbF5 square pyramids, and edges with two equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–F bond distances ranging from 2.30–2.46 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–F bond distances ranging from 2.02–2.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb5F18 by Materials Project

Na3Sb5F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.88 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.35 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.21 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.62 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbF4 by Materials Project

NaSbF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted corner-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Na–F bond distances ranging from 2.30–2.49 Å. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbF6 by Materials Project

NaSbF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Na1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbF6 by Materials Project

Na3SbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent SbF6 octahedra. All Na–F bond lengths are 3.11 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.23 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.18 Å. F1- is bonded in a linear geometry to five Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbF6 by Materials Project

NaSbF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form distorted NaF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Na–F bond lengths are 2.35 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗