Materials Data on Na4Sn3F10 by Materials Project

Abstract

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.