Materials Data on Li4Ti3Co3(SnO8)2 by Materials Project

Li4Ti3Co3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.20 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sn–O bond distances ranging from 2.03–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Sn4+ atom to form distorted OLiTi2Sn tetrahedra that share corners with two equivalent OLiTi2Co tetrahedra, corners with three OLiTiCoSn trigonal pyramids, and edges with two OLiTiCoSn trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+2.67+ atom to form OLiTi2Co tetrahedra that share corners with two equivalent OLiTi2Sn tetrahedra and corners with four OLiTiCoSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with two equivalent OLiCo2Sn tetrahedra and corners with three equivalent OLiTiCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom to form distorted OLiTiCoSn trigonal pyramids that share corners with three OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, an edgeedge with one OLiTi2Sn tetrahedra, and an edgeedge with one OLiTiCoSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom to form distorted OLiTiCoSn trigonal pyramids that share corners with three OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, an edgeedge with one OLiTi2Sn tetrahedra, and an edgeedge with one OLiTiCoSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+2.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+2.67+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with four OLiTi2Sn tetrahedra, corners with two OLiTiCoSn trigonal pyramids, and an edgeedge with one OLiCo2Sn tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co+2.67+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co+2.67+, and one Sn4+ atom.

Li₄Ti₃Co₃(SnO₈)₂为尖晶石衍生结构，结晶于三斜晶系P1空间群，其结构为三维框架。存在四个不等价Li⁺位点。
在第一个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的SnO₆八面体、四个TiO₆八面体以及五个CoO₆八面体共顶点。共顶点八面体的倾斜角范围为55°~67°，Li–O键长分布于1.95~2.08 Å之间。
在第二个Li⁺位点中，Li⁺以畸变矩形跷板式配位构型与四个O²⁻原子成键，Li–O键长分布于1.82~2.06 Å之间。
在第三个Li⁺位点中，Li⁺以矩形跷板式配位构型与四个O²⁻原子成键，Li–O键长分布于1.83~1.96 Å之间。
在第四个Li⁺位点中，Li⁺与四个O²⁻原子成键，形成LiO₄四面体，该四面体与三个等价的SnO₆八面体、四个CoO₆八面体以及五个TiO₆八面体共顶点。共顶点八面体的倾斜角范围为57°~65°，Li–O键长分布于1.94~2.03 Å之间。
存在三个不等价Ti⁴+位点。
在第一个Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成TiO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与四个CoO₆八面体共边。共顶点八面体的倾斜角为53°，Ti–O键长分布于1.95~2.01 Å之间。
在第二个Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成TiO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与两个等价的TiO₆八面体共边，与两个等价的CoO₆八面体共边。共顶点八面体的倾斜角范围为50°~52°，Ti–O键长分布于1.94~2.03 Å之间。
在第三个Ti⁴+位点中，Ti⁴+与六个O²⁻原子成键，形成TiO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与两个等价的TiO₆八面体共边，与两个等价的CoO₆八面体共边。共顶点八面体的倾斜角为51°，Ti–O键长分布于1.94~2.03 Å之间。
存在三个不等价Co^(2.67+)位点。
在第一个Co^(2.67+)位点中，Co^(2.67+)与六个O²⁻原子成键，形成CoO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与四个TiO₆八面体共边。共顶点八面体的倾斜角范围为53°~54°，Co–O键长分布于1.95~2.15 Å之间。
在第二个Co^(2.67+)位点中，Co^(2.67+)与六个O²⁻原子成键，形成CoO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与两个等价的TiO₆八面体共边，与两个等价的CoO₆八面体共边。共顶点八面体的倾斜角范围为53°~54°，Co–O键长分布于1.95~1.98 Å之间。
在第三个Co^(2.67+)位点中，Co^(2.67+)与六个O²⁻原子成键，形成CoO₆八面体，该八面体与两个等价的SnO₆八面体共顶点、与三个LiO₄四面体共顶点，与一个SnO₆八面体共边，与两个等价的TiO₆八面体共边，与两个等价的CoO₆八面体共边。共顶点八面体的倾斜角范围为53°~54°，Co–O键长分布于1.95~1.98 Å之间。
存在两个不等价Sn⁴+位点。
在第一个Sn⁴+位点中，Sn⁴+与六个O²⁻原子成键，形成SnO₆八面体，该八面体与两个等价的TiO₆八面体共顶点、与四个CoO₆八面体共顶点、与三个等价的LiO₄四面体共顶点，与一个CoO₆八面体共边，与两个TiO₆八面体共边。共顶点八面体的倾斜角范围为53°~54°，Sn–O键长分布于2.06~2.20 Å之间。
在第二个Sn⁴+位点中，Sn⁴+与六个O²⁻原子成键，形成SnO₆八面体，该八面体与两个等价的CoO₆八面体共顶点、与四个TiO₆八面体共顶点、与三个等价的LiO₄四面体共顶点，与一个TiO₆八面体共边，与两个CoO₆八面体共边。共顶点八面体的倾斜角范围为50°~54°，Sn–O键长分布于2.03~2.15 Å之间。
存在十六个不等价O²⁻位点。
在第一个O²⁻位点中，O²⁻以矩形跷板式配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。
在第二个O²⁻位点中，O²⁻与一个Li⁺、两个Ti⁴+以及一个Sn⁴+原子成键，形成畸变OLiTi₂Sn四面体，该四面体与两个等价的OLiTi₂Co四面体共顶点、与三个OLiTiCoSn三角锥共顶点，且与两个OLiTiCoSn三角锥共边。
在第三个O²⁻位点中，O²⁻以矩形跷板式配位构型与一个Li⁺、两个Ti⁴+以及一个Co^(2.67+)原子成键。
在第四个O²⁻位点中，O²⁻与一个Li⁺、两个Ti⁴+以及一个Co^(2.67+)原子成键，形成OLiTi₂Co四面体，该四面体与两个等价的OLiTi₂Sn四面体共顶点、与四个OLiTiCoSn三角锥共顶点。
在第五个O²⁻位点中，O²⁻与一个Li⁺、一个Ti⁴+以及两个Co^(2.67+)原子成键，形成畸变OLiTiCo₂四面体，该四面体与两个等价的OLiCo₂Sn四面体共顶点、与三个等价的OLiTiCo₂三角锥共顶点。
在第六个O²⁻位点中，O²⁻以矩形跷板式配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。
在第七个O²⁻位点中，O²⁻与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键，形成畸变OLiTiCoSn三角锥，该三角锥与三个OLiTi₂Sn四面体共顶点、与两个OLiTiCoSn三角锥共顶点，与一个OLiTi₂Sn四面体共边，且与一个OLiTiCoSn三角锥共边。
在第八个O²⁻位点中，O²⁻与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键，形成畸变OLiTiCoSn三角锥，该三角锥与三个OLiTi₂Sn四面体共顶点、与两个OLiTiCoSn三角锥共顶点，与一个OLiTi₂Sn四面体共边，且与一个OLiTiCoSn三角锥共边。
在第九个O²⁻位点中，O²⁻以矩形跷板式配位构型与一个Li⁺、两个Ti⁴+以及一个Sn⁴+原子成键。
在第十个O²⁻位点中，O²⁻以畸变矩形跷板式配位构型与一个Li⁺、两个Co^(2.67+)以及一个Sn⁴+原子成键。
在第十一个O²⁻位点中，O²⁻以四配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。
在第十二个O²⁻位点中，O²⁻以四配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。
在第十三个O²⁻位点中，O²⁻与一个Li⁺、一个Ti⁴+以及两个Co^(2.67+)原子成键，形成畸变OLiTiCo₂三角锥，该三角锥与四个OLiTi₂Sn四面体共顶点、与两个OLiTiCoSn三角锥共顶点，且与一个OLiCo₂Sn四面体共边。
在第十四个O²⁻位点中，O²⁻以畸变矩形跷板式配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。
在第十五个O²⁻位点中，O²⁻与一个Li⁺、两个Co^(2.67+)以及一个Sn⁴+原子成键，形成畸变共边与共顶点的OLiCo₂Sn混合四面体。
在第十六个O²⁻位点中，O²⁻以矩形跷板式配位构型与一个Li⁺、一个Ti⁴+、一个Co^(2.67+)以及一个Sn⁴+原子成键。