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DOE OSTI2020

Materials Data on KCoO2 by Materials Project

KCoO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.76 Å) and four longer (3.22 Å) K–O bond lengths. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCoO2 by Materials Project

KCoO2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.89 Å) and four longer (2.91 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.66 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. In the second Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 trigonal pyramids. All Co–O bond lengths are 1.86 Å. O2- is bonded in a 2-coordinate geometry to three K1+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCoO2 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↗