Materials Data on Li4Mn5SbO12 by Materials Project

Li4Mn5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 1.95–2.16 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent SbO6 octahedra. There are four shorter (1.99 Å) and two longer (2.29 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Sb5+ atom.

Li₄Mn₅SbO₁₂结晶于单斜晶系C2/m空间群（monoclinic C2/m space group），该晶体为三维骨架结构。锂离子（Li⁺）以矩形跷跷板型配位几何（rectangular see-saw-like geometry）与四个氧离子（O²⁻）配位，Li–O键的键长分布区间为1.95~2.16 Å。体系中存在三个不等价的Mn³⁺配位位点：在第一个Mn³⁺位点中，Mn³⁺与六个O²⁻配位形成畸变共边MnO₆八面体（distorted edge-sharing MnO6 octahedra），Mn–O键的键长分布区间为1.92~2.37 Å。在第二个Mn³⁺位点中，Mn³⁺与六个O²⁻配位形成MnO₆八面体，该八面体分别与三个等价的MnO₆八面体及三个等价的SbO₆八面体共边相连，其Mn–O键包含四个较短键长（1.99 Å）与两个较长键长（2.29 Å）。在第三个Mn³⁺位点中，Mn³⁺与六个O²⁻配位形成共边MnO₆八面体（edge-sharing MnO6 octahedra），其Mn–O键包含两个较短键长（1.98 Å）与四个较长键长（2.12 Å）。锑离子（Sb⁵⁺）与六个O²⁻配位形成SbO₆八面体，该八面体与六个等价的MnO₆八面体共边相连，其Sb–O键包含四个较短键长（2.01 Å）与两个较长键长（2.04 Å）。体系中存在四个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻以畸变的矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry）分别与一个Li⁺、两个等价的Mn³⁺及一个Sb⁵⁺配位。在第二个O²⁻位点中，O²⁻与两个等价的Li⁺及三个Mn³⁺配位，形成兼具畸变共顶点与共边结构的OLi₂Mn₃四方锥配位单元（OLi2Mn3 square pyramids）。在第三个O²⁻位点中，O²⁻与两个等价的Li⁺及三个Mn³⁺配位，形成兼具共顶点与共边结构的OLi₂Mn₃四方锥配位单元（OLi2Mn3 square pyramids）。在第四个O²⁻位点中，O²⁻以畸变的三角非共面几何（distorted trigonal non-coplanar geometry）分别与两个等价的Mn³⁺及一个Sb⁵⁺配位。