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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 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↗