Materials Data on Ba6Co6O16F by Materials Project

Abstract

Ba6Co6O16F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.12 Å. In the second 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 2.83–3.00 Å. The Ba–F bond length is 2.68 Å. In the third 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 2.82–3.34 Å. In the fourth 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 2.80–2.96 Å. The Ba–F bond length is 2.76 Å. There are three inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO4 tetrahedra, and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.26 Å. In the second Co+3.50+ site, Co+3.50+ 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 13–23°. There are a spread of Co–O bond distances ranging from 1.76–1.85 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Co+3.50+ atoms. F1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms.