Materials Data on CaFeClO2 by Materials Project

Abstract

CaFeO2Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CaClO4 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.61 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.71–3.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and three equivalent Cl1- atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. There is one shorter (1.80 Å) and one longer (1.90 Å) Fe–O bond length. All Fe–Cl bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ca2+ atoms.