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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaYCo4O7 by Materials Project

YBaCo4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (3.21 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Y–O bond lengths. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (1.96 Å) and one longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Co+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY(CoO2)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y4(CoO5)3 by Materials Project

Ba3Y4(CoO5)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 2.71–3.03 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 2.65–3.27 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 2.64–2.95 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.26–2.43 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 2.28–2.56 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CoO5 square pyramids, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.32–2.40 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.28–2.55 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid and edges with three YO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–1.89 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five YO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Y3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two Y3+, and one Co4+ atom. In the seventh O2- site, O2- is bonded to three Ba2+, one Y3+, and one Co4+ atom to form distorted corner-sharing OBa3YCo square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Y3+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y5(CoO5)3 by Materials Project

Ba3Y5(CoO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.64–3.23 Å. In the second 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 2.65–3.07 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 2.67–3.03 Å. There are five inequivalent Y3+ sites. In the first 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 2.25–2.37 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 2.25–2.38 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CoO5 square pyramids, corners with two equivalent CoO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.20–2.58 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CoO5 square pyramid, corners with two equivalent CoO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, and an edgeedge with one CoO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.27 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y2Co4O11 by Materials Project

Ba2Y2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.07 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.48–2.67 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2CoO5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCo4O7 by Materials Project

YBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.96–2.02 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Y3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYCo2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCo2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYCo2O5 by Materials Project

YBaCo2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO5 square pyramids, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.09 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.43 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO5 square pyramids, corners with three equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent CoO5 square pyramids, corners with two equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.82–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Co4O15 by Materials Project

Ba6Y2Co4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four 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 2.70–3.17 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 2.76–3.02 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 2.79–3.15 Å. In the fourth 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 2.60–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Y3+, and one Co3+ atom to form distorted corner-sharing OBa4YCo octahedra. The corner-sharing octahedra tilt angles range from 54–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗