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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TiF6 by Materials Project

Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, an edgeedge with one TiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Na–F bond distances ranging from 2.32–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is three shorter (1.90 Å) and three longer (1.91 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Ti–F bond lengths are 1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiF4 by Materials Project

NaTiF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Na–F bond distances ranging from 2.26–2.52 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiF6 by Materials Project

Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.26–2.37 Å. In the fourth Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Ti–F bond lengths are 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–F bond lengths are 1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TiF6 by Materials Project

Na3TiF6 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Na–F bond distances ranging from 2.27–2.31 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.99 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Ti–F bond distances ranging from 1.98–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing FNa3Ti tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti3F14 by Materials Project

Na5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.73 Å. In the second 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 2.32–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2F7 by Materials Project

Na2Ti2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.90 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent TiF6 octahedra and edges with six TiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–F bond distances ranging from 2.28–2.77 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 2.42–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.85 Å. In the fifth 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 2.32–2.97 Å. In the sixth 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 2.20–3.01 Å. There are five inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–F bond distances ranging from 2.03–2.05 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–F bond distances ranging from 2.02–2.08 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–F bond distances ranging from 2.03–2.07 Å. In the fourth Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six TiF6 octahedra and an edgeedge with one NaF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of Ti–F bond distances ranging from 2.02–2.07 Å. In the fifth Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six TiF6 octahedra and an edgeedge with one NaF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of Ti–F bond distances ranging from 2.03–2.05 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Na1+ and two Ti+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two Ti+2.50+ atoms. In the eleventh F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the twelfth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the thirteenth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the fourteenth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TiF8 by Materials Project

Na3TiF8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of Na–F bond distances ranging from 2.18–2.46 Å. Ti is bonded to six F atoms to form TiF6 octahedra that share corners with eight equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There is two shorter (1.86 Å) and four longer (1.91 Å) Ti–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Na and one Ti atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Na and one Ti atom. In the third F site, F is bonded in a 4-coordinate geometry to three Na and one Ti atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TiF6 by Materials Project

Na3TiF6 is (Cubic) Perovskite-like structured and 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 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 TiF6 octahedra. All Na–F bond lengths are 2.95 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 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 Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiF4 by Materials Project

NaTiF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.72 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ti–F bond distances ranging from 1.93–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiF5 by Materials Project

Na2TiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.29–2.69 Å. In the second 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 2.27–2.93 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.94–2.07 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.92–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi3F7 by Materials Project

NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Ti2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ti2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Ti2+ atoms.

36 MATERIALS SCIENCE↗