Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.

Na(CoO₂)₃为钛铁矿型（Ilmenite-like）结构，结晶于三斜晶系P1空间群。该结构为三维骨架结构。Na⁺采取六配位配位环境，与6个O²⁻离子成键。Na–O键的键长分布范围为2.16~2.50 Å。存在3个不等价的Co⁺3.67+位点：在第一个Co⁺3.67+位点中，Co⁺3.67+与6个O²⁻离子成键，形成共边与共顶混合的CoO₆八面体，共顶八面体的倾斜角范围为29°~50°，Co–O键的键长分布范围为1.81~1.98 Å。在第二个Co⁺3.67+位点中，Co⁺3.67+与6个O²⁻离子成键，形成畸变共面与共顶混合的CoO₆八面体，共顶八面体的倾斜角范围为29°~58°，Co–O键的键长分布范围为1.88~2.21 Å。在第三个Co⁺3.67+位点中，Co⁺3.67+与6个O²⁻离子成键，形成共面、共边与共顶混合的CoO₆八面体，共顶八面体的倾斜角范围为53°~58°，Co–O键的键长分布范围为1.83~1.99 Å。存在6个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻采取四配位配位环境，与1个Na⁺和3个Co⁺3.67+离子成键；在第二个O²⁻位点中，O²⁻采取四配位配位环境，与1个Na⁺和3个Co⁺3.67+离子成键；在第三个O²⁻位点中，O²⁻采取四配位配位环境，与1个Na⁺和3个Co⁺3.67+离子成键；在第四个O²⁻位点中，O²⁻采取畸变跷跷板型配位环境，与1个Na⁺和3个Co⁺3.67+离子成键；在第五个O²⁻位点中，O²⁻采取四配位配位环境，与1个Na⁺和3个Co⁺3.67+离子成键；在第六个O²⁻位点中，O²⁻采取畸变跷跷板型配位环境，与1个Na⁺和3个Co⁺3.67+离子成键。