Materials Data on Ba12(CoO3)11 by Materials Project

Abstract

Ba12(CoO3)11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.22 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.33 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. There are six inequivalent Co+3.82+ sites. In the first Co+3.82+ site, Co+3.82+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.16 Å) Co–O bond lengths. In the second Co+3.82+ site, Co+3.82+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.97 Å. In the third Co+3.82+ site, Co+3.82+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the fourth Co+3.82+ site, Co+3.82+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Co–O bond length. In the fifth Co+3.82+ site, Co+3.82+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the sixth Co+3.82+ site, Co+3.82+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.82+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co+3.82+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.82+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.82+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.82+ atoms.