Materials Data on Ba5Co5O13F by Materials Project

Abstract

Ba5Co5O13F crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. The Ba–F bond length is 2.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. The Ba–F bond length is 2.75 Å. There are three inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Co+3.40+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. F1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.