Materials Data on KCeFeMoO6 by Materials Project

Abstract

CeKFeMoO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.45 Å. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.14–2.54 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.01–2.18 Å. Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, one Mo6+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, one Fe2+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Ce3+, one Mo6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ce3+, and one Mo6+ atom.