Materials Data on Na6Al3Fe3(TeO6)4 by Materials Project
Na6Fe3Al3(TeO6)4 is Esseneite-derived structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Fe–O bond lengths are 1.88 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Al–O bond lengths are 1.80 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe3+, and one Te6+ atom.