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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
Na3(CoO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.96 Å) Co–O bond length. In the third Co+3.25+ site, Co+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3Co2 square pyramids.