Materials Data on Na3ScF6 by Materials Project

Abstract

Na3ScF6 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 2.33–2.82 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Na–F bond distances ranging from 2.26–2.38 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form distorted corner-sharing FNa3Sc tetrahedra.