Materials Data on Li2Ti3SnO8 by Materials Project

Li2Ti3SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two 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 and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.97 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.12 Å) and three longer (2.20 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Sn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn2+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Sn tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Sn tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.

Li₂Ti₃SnO₈为尖晶石衍生结构（Spinel-derived），结晶于六方晶系P6₃mc空间群（hexagonal P6_3mc space group）。该结构为三维骨架，存在两种不等价的Li⁺位点。在第一种Li⁺位点中，Li⁺与四个O²⁻原子配位，形成LiO₄四面体（LiO4 tetrahedra），该四面体与三个等价的SnO₆八面体（SnO6 octahedra）及九个等价的TiO₆八面体（TiO6 octahedra）共享顶点。共顶点八面体的倾斜角范围为57°~63°，Li-O键长包含三条较短键长（2.00 Å）与一条较长键长（2.11 Å）。在第二种Li⁺位点中，Li⁺以畸变矩形跷跷板型配位几何与四个O²⁻原子结合，Li-O键长包含一条较短键长（1.83 Å）与三条较长键长（1.97 Å）。Ti⁴+与六个O²⁻原子配位，形成TiO₆八面体，该八面体与两个等价的SnO₆八面体共享顶点、与三个等价的LiO₄四面体共享顶点，与一个SnO₆八面体共享一条棱，同时与四个等价的TiO₆八面体共享棱。共顶点八面体倾斜角为53°，Ti-O键长分布范围为2.01~2.05 Å。Sn²+与六个O²⁻原子配位，形成SnO₆八面体，该八面体与六个等价的TiO₆八面体共享顶点、与三个等价的LiO₄四面体共享顶点，同时与三个等价的TiO₆八面体共享棱。共顶点八面体倾斜角为53°，Sn-O键长包含三条较短键长（2.12 Å）与三条较长键长（2.20 Å）。存在四种不等价的O²⁻位点：在第一种O²⁻位点中，O²⁻以矩形跷跷板型配位几何与一个Li⁺、两个等价的Ti⁴+及一个Sn²+原子结合；在第二种O²⁻位点中，O²⁻与一个Li⁺、两个等价的Ti⁴+及一个Sn²+原子结合，形成畸变的OLiTi₂Sn四面体（OLiTi2Sn tetrahedra），该四面体与四个OLiTi₂Sn四面体共享顶点、与一个OLiTi₃三角锥（OLiTi3 trigonal pyramid）共享顶点、与两个等价的OLiTi₂Sn四面体共享棱，同时与一个OLiTi₃三角锥共享一条棱；在第三种O²⁻位点中，O²⁻与一个Li⁺及三个等价的Ti⁴+原子结合，形成兼具畸变边共享与顶点共享结构的OLiTi₃三角锥；在第四种O²⁻位点中，O²⁻与一个Li⁺及三个等价的Ti⁴+原子结合，形成畸变的OLiTi₃四面体（OLiTi3 tetrahedra），该四面体与六个等价的OLiTi₂Sn四面体共享顶点，同时与三个等价的OLiTi₃三角锥共享顶点。