Materials Data on Sr4Fe3ClO8 by Materials Project

Abstract

Sr4Fe3O8Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.39 Å. All Sr–Cl bond lengths are 3.42 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Sr–O bond lengths. All Sr–Cl bond lengths are 3.45 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Fe2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight Sr2+ atoms.