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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2NaFeO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K6Na2Fe7O38 by Materials Project

K6Na2Fe7O38 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.73 Å) Na–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.75–2.22 Å. In the second Fe site, Fe is bonded to six equivalent O atoms to form distorted edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.71–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Fe atom. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Fe atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Na, and one O atom. The O–O bond length is 1.44 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗