Materials Data on Ca2FeClO3 by Materials Project
Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+ atom.