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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Sr(CoO3)4 by Materials Project

Ba3Sr(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.81–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–O bond distances ranging from 2.76–3.01 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with five BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(CoO3)4 by Materials Project

BaSr3(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–O bond distances ranging from 2.70–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Sr–O bond distances ranging from 2.77–2.98 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with five SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There is four shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(CoO3)2 by Materials Project

BaSr(CoO3)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.82 Å) and six longer (2.96 Å) Sr–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(CoO3)4 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↗