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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2SiF6 by Materials Project

Na2SiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent SiF6 octahedra, an edgeedge with one SiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is three shorter (1.72 Å) and three longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SiF6 by Materials Project

Na2SiF6 crystallizes in the trigonal P321 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 distorted NaF6 octahedra that share corners with two equivalent SiF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Na–F bond distances ranging from 2.24–2.35 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SiF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one SiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Na–F bond distances ranging from 2.34–2.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. All Si–F bond lengths are 1.72 Å. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗