Materials Data on Ba2Co4ClO7 by Materials Project

Abstract

Ba2Co4ClO7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- and one Cl1- atom. There are three shorter (2.78 Å) and six longer (2.90 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.27 Å) and three longer (3.41 Å) Ba–Cl bond lengths. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.89 Å) and three longer (2.14 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.89 Å) and one longer (1.97 Å) Co–O bond length. In the third Co+2.75+ site, Co+2.75+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.99 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one ClBa5 trigonal bipyramid, corners with three equivalent OBaCo4 trigonal bipyramids, corners with two equivalent OCo4 trigonal pyramids, edges with six equivalent OBaCo4 trigonal bipyramids, and an edgeedge with one OCo4 trigonal pyramid. In the third O2- site, O2- is bonded to four Co+2.75+ atoms to form distorted OCo4 trigonal pyramids that share corners with six equivalent OBaCo4 trigonal bipyramids, corners with three equivalent OCo4 trigonal pyramids, and edges with three equivalent OBaCo4 trigonal bipyramids. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBaCo4 trigonal bipyramids, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids.