Materials Data on LiTi2Co3O10 by Materials Project

LiTi2Co3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.42 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 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 distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with two CoO6 octahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Co–O bond distances ranging from 1.84–2.20 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.80–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with three TiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Co+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Co+3.67+ atoms.

LiTi₂Co₃O₁₀ 晶体属于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架结构。Li⁺以五配位（5-coordinate）几何构型与五个O²⁻原子成键，Li–O键长分布范围为2.03~2.42 Å。存在两类不等价的Ti⁴+位点：在第一类Ti⁴+位点中，Ti⁴+与六个O²⁻原子配位形成畸变TiO₆八面体（TiO6 octahedra），该八面体与一个CoO₆八面体（CoO6 octahedra）共顶角、与一个TiO₆八面体共边，同时与四个CoO₆八面体共边，共顶角八面体的倾斜角为18°，Ti–O键长分布范围为1.84~2.16 Å；在第二类Ti⁴+位点中，Ti⁴+与六个O²⁻原子配位形成畸变TiO₆八面体，该八面体与一个CoO₆八面体共顶角、与一个TiO₆八面体共边，同时与四个CoO₆八面体共边，共顶角八面体的倾斜角为15°，Ti–O键长分布范围为1.85~2.27 Å。存在三类不等价的Co⁺3.67+位点：在第一类Co⁺3.67+位点中，Co⁺3.67+与六个O²⁻原子配位形成畸变CoO₆八面体，该八面体与两个TiO₆八面体共顶角、与两个CoO₆八面体共顶角，同时与两个TiO₆八面体共边、与四个CoO₆八面体共边，共顶角八面体的倾斜角范围为10°~18°，Co–O键长分布范围为1.84~2.20 Å；在第二类Co⁺3.67+位点中，Co⁺3.67+与六个O²⁻原子配位形成CoO₆八面体，该八面体与一个CoO₆八面体共顶角、与三个TiO₆八面体共边，同时与四个CoO₆八面体共边，共顶角八面体的倾斜角为11°，Co–O键长分布范围为1.80~1.93 Å；在第三类Co⁺3.67+位点中，Co⁺3.67+与六个O²⁻原子配位形成CoO₆八面体，该八面体与一个CoO₆八面体共顶角、与三个TiO₆八面体共边，同时与四个CoO₆八面体共边，共顶角八面体的倾斜角为10°，Co–O键长分布范围为1.80~1.96 Å。存在十类不等价的O²⁻位点：在第一类O²⁻位点中，O²⁻以畸变矩形跷跷板样几何构型（see-saw-like geometry）与1个Ti⁴+和3个Co⁺3.67+原子成键；在第二类O²⁻位点中，O²⁻以三配位几何构型与1个Li⁺和2个Ti⁴+原子成键；在第三类O²⁻位点中，O²⁻以畸变跷跷板样几何构型与1个Ti⁴+和3个Co⁺3.67+原子成键；在第四类O²⁻位点中，O²⁻以三角非共面几何构型（trigonal non-coplanar geometry）与1个Ti⁴+和2个Co⁺3.67+原子成键；在第五类O²⁻位点中，O²⁻以畸变三角平面几何构型与1个Li⁺、1个Ti⁴+和1个Co⁺3.67+原子成键；在第六类O²⁻位点中，O²⁻以畸变T型几何构型（T-shaped geometry）与1个Li⁺、1个Ti⁴+和1个Co⁺3.67+原子成键；在第七类O²⁻位点中，O²⁻以畸变四面体几何构型（tetrahedral geometry）与1个Li⁺、1个Ti⁴+和2个Co⁺3.67+原子成键；在第八类O²⁻位点中，O²⁻以畸变跷跷板样几何构型与1个Ti⁴+和3个Co⁺3.67+原子成键；在第九类O²⁻位点中，O²⁻以畸变T型几何构型与1个Li⁺和2个Ti⁴+原子成键；在第十类O²⁻位点中，O²⁻以畸变矩形跷跷板样几何构型与1个Ti⁴+和3个Co⁺3.67+原子成键。