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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
BaY(CoO2)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.35 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two CoO6 octahedra, corners with eight CoO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.53 Å. There are eight inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and corners with five CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 1.89–2.02 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Co–O bond distances ranging from 1.83–1.88 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO6 octahedra, corners with three equivalent YO7 pentagonal bipyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Co–O bond distances ranging from 1.84–1.89 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and corners with six CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with four CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.92–2.04 Å. In the seventh Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with four CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the eighth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and corners with six CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Co+2.75+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Co+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms.