Materials Data on Ca2FeClO8 by Materials Project

Abstract

Ca2FeO8Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one Fe, and one O atom. The O–O bond length is 1.87 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Fe, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, one O, and one Cl atom. The O–Cl bond length is 2.16 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. Cl is bonded in a linear geometry to two equivalent O atoms.