Materials Data on Li2TiCoO4 by Materials Project

Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.19 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.07 Å) and four longer (2.13 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.08 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Li₂CoTiO₄具有源自卡斯韦尔银矿（Caswellsilverite）的晶体结构，空间群为单斜晶系P2/m。该结构为三维骨架。体系中存在两个不等价的Li⁺位点：在第一个Li⁺位点中，Li⁺与六个O²⁻配位形成LiO₆八面体，该八面体与6个等价的TiO₆八面体共享顶角，与2个等价的TiO₆八面体、4个等价的CoO₆八面体以及6个等价的LiO₆八面体共享棱边；共享顶角的八面体倾斜角范围为2°~5°，该位点的Li–O键长包含4条较短键长（2.19 Å）与2条较长键长（2.24 Å）。在第二个Li⁺位点中，Li⁺与六个O²⁻配位形成LiO₆八面体，该八面体与6个等价的CoO₆八面体共享顶角，与2个等价的CoO₆八面体、4个等价的TiO₆八面体以及6个等价的LiO₆八面体共享棱边；其共享顶角的八面体倾斜角为7°，该位点的Li–O键长包含2条较短键长（2.07 Å）与4条较长键长（2.13 Å）。Ti⁴⁺与六个O²⁻配位形成TiO₆八面体，该八面体与6个等价的LiO₆八面体共享顶角，与2个等价的TiO₆八面体、4个等价的CoO₆八面体以及6个等价的LiO₆八面体共享棱边；共享顶角的八面体倾斜角范围为2°~5°，Ti–O键长包含2条较短键长（1.97 Å）与4条较长键长（2.01 Å）。Co²⁺与六个O²⁻配位形成CoO₆八面体，该八面体与6个等价的LiO₆八面体共享顶角，与2个等价的CoO₆八面体、4个等价的TiO₆八面体以及6个等价的LiO₆八面体共享棱边；其共享顶角的八面体倾斜角为7°，Co–O键长包含4条较短键长（2.08 Å）与2条较长键长（2.15 Å）。体系中存在两个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻与3个Li⁺、1个Ti⁴⁺以及2个等价的Co²⁺配位，形成兼具棱共享与角共享的OLi₃TiCo₂八面体，其共享顶角的八面体倾斜角为0°。在第二个O²⁻位点中，O²⁻与3个Li⁺、2个等价的Ti⁴⁺以及1个Co²⁺配位，形成OLi₃Ti₂Co八面体，该八面体与6个等价的OLi₃Ti₂Co八面体共享顶角，与12个OLi₃TiCo₂八面体共享棱边，其共享顶角的八面体倾斜角为0°。