Materials Data on K3Na(FeO4)2 by Materials Project
K3Na(FeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.97 Å. In the second K site, K is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Na–O bond lengths are 2.38 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.64 Å) and three longer (1.67 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K, one Na, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to one K and one Fe atom.