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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3AlF6 by Materials Project

Na3AlF6 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 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.90 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are two shorter (2.26 Å) and four longer (2.32 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There is two shorter (1.83 Å) and four longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Al3F14 by Materials Project

Na5Al3F14 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 2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.81 Å) and four longer (1.82 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is four shorter (1.82 Å) and two longer (1.85 Å) Al–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 Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlF6 by Materials Project

Na3AlF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Na–F bond distances ranging from 2.62–3.09 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.20 Å) and two longer (2.21 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Al–F bond lengths are 1.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to five Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlF6 by Materials Project

Na3AlF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Na–F bond lengths are 2.28 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent F1- atoms. All Na–F bond lengths are 2.28 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a 3-coordinate geometry to two Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlF4 by Materials Project

NaAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.86 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.80 Å) and four longer (1.81 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlF4 by Materials Project

NaAlF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗