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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2CaY(Co4O7)2 by Materials Project

Ba2CaY(Co4O7)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.42 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.52 Å. Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.51 Å) Ca–O bond lengths. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are three shorter (2.31 Å) and three longer (2.39 Å) Y–O bond lengths. There are four inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.10 Å) Co–O bond lengths. In the second Co+2.38+ site, Co+2.38+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the third Co+2.38+ site, Co+2.38+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.43 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.69 Å) and three longer (1.99 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and three Co+2.38+ atoms. In the second O2- site, O2- is bonded to one Ba2+, one Y3+, and two equivalent Co+2.38+ atoms to form a mixture of distorted edge and corner-sharing OBaYCo2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Co+2.38+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+, one Ca2+, and two equivalent Co+2.38+ atoms to form OBaCaCo2 tetrahedra that share corners with two equivalent OBaCaCo2 tetrahedra, corners with two equivalent OCo4 trigonal pyramids, and edges with two equivalent OBaCaCo2 tetrahedra. In the fifth O2- site, O2- is bonded to four Co+2.38+ atoms to form corner-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a linear geometry to two Co+2.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaY(Co4O7)2 by Materials Project

Ba2CaY(Co4O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.91–3.47 Å. In the second 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 2.88–3.50 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.35 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 2.22–2.38 Å. There are six inequivalent Co+2.38+ sites. In the first Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the third Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fourth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent YO6 octahedra, and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the fifth Co+2.38+ site, Co+2.38+ 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 52–56°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the sixth Co+2.38+ site, Co+2.38+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. There are ten 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+2.38+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.38+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Co+2.38+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.38+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Co+2.38+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Ca2+, and two Co+2.38+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Co+2.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.38+ atoms.

36 MATERIALS SCIENCE↗