Materials Data on Na2SbF5 by Materials Project

Abstract

Na2SbF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.28–2.58 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent SbF5 square pyramids, and edges with two equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–F bond distances ranging from 2.30–2.46 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sb–F bond distances ranging from 2.02–2.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FNa3Sb tetrahedra.