Materials Data on Ba8Co7O19 by Materials Project

Abstract

Ba8Co7O19 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.17 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 2.76–3.09 Å. There are four inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Co–O bond length. In the second Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.55 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.80–2.12 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of edge and face-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded to three Ba2+ and two Co+3.14+ atoms to form distorted corner-sharing OBa3Co2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms.