Materials Data on Na5Fe3F14 by Materials Project

Na5Fe3F14 crystallizes in the tetragonal P4_22_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.59 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Na–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Fe–F bond distances ranging from 1.94–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom.