Materials Data on Ba2Co4BrO7 by Materials Project

Abstract

Ba2Co4BrO7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.63 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.76 Å. There are five 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 two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.06 Å) Co–O bond lengths. In the second 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 are four shorter (2.03 Å) and two longer (2.07 Å) Co–O bond lengths. In the third 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 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 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 three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the third O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form a mixture of distorted corner and edge-sharing OBaCo4 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.