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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSn2F5 by Materials Project

NaSn2F5 crystallizes in the tetragonal P4_2/nbc 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 four shorter (2.45 Å) and four longer (2.49 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are four shorter (2.28 Å) and two longer (2.52 Å) Na–F bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn3F10 by Materials Project

Na4Sn3F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–F bond distances ranging from 2.32–2.45 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 2.27–2.52 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NaF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–F bond distances ranging from 2.33–2.37 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.41 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.07 Å) and two longer (2.33 Å) Sn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sn2+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FNa3Sn trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Sn2+ atoms. In the fourth F1- site, F1- is bonded to three Na1+ and one Sn2+ atom to form a mixture of edge and corner-sharing FNa3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SnF6 by Materials Project

Na2SnF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm 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 SnF6 octahedra, an edgeedge with one NaF6 octahedra, and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with eight equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. All Sn–F bond lengths are 2.01 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 Sn4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗