Materials Data on Na3FeF6 by Materials Project

Na3FeF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Fe3+ atom.