Materials Data on KCe2FeO6 by Materials Project
KCe2FeO6 is Brookite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.16–2.74 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ce4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Ce4+, and one Fe3+ atom.