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DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Co–O bond length. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.99 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCoO2 by Materials Project

BaCoO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight barium molecules and one Lix0CoO2 framework. In the Lix0CoO2 framework, Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗