Materials Data on Li2Mn3O7 by Materials Project

Li2Mn3O7 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 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 two equivalent LiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form OLi2Mn3 square pyramids that share corners with four OLi2Mn2 tetrahedra, an edgeedge with one OLi2Mn3 square pyramid, and edges with two OLi2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with three equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn3 square pyramid.

Li₂Mn₃O₇具有β-硫化铟（beta indium sulfide）衍生的晶体结构，结晶于三斜晶系P-1空间群（triclinic P-1 space group），其结构为三维框架。存在两个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与四个O²⁻配位形成LiO₄四面体（LiO₄ tetrahedra），该四面体与两个等价的LiO₆八面体（LiO₆ octahedra）以及九个MnO₆八面体（MnO₆ octahedra）共顶点。共顶点八面体的倾斜角范围为52°~67°，Li-O键长分布在1.96~2.14 Å之间。
在第二个Li⁺位点中，Li⁺与六个O²⁻配位形成畸变的LiO₆八面体（LiO₆ octahedra），该八面体与四个MnO₆八面体（MnO₆ octahedra）共顶点、与两个等价的LiO₄四面体（LiO₄ tetrahedra）共顶点，同时与一个LiO₆八面体（LiO₆ octahedra）共边，还与六个MnO₆八面体（MnO₆ octahedra）共边。共顶点八面体的倾斜角范围为9°~15°，Li-O键长分布在2.03~2.41 Å之间。
存在三个不等价的Mn⁴+位点。在第一个Mn⁴+位点中，Mn⁴+与六个O²⁻配位形成MnO₆八面体（MnO₆ octahedra），该八面体与两个等价的LiO₆八面体（LiO₆ octahedra）共顶点、与四个等价的LiO₄四面体（LiO₄ tetrahedra）共顶点，同时与一个LiO₆八面体（LiO₆ octahedra）共边，还与五个MnO₆八面体（MnO₆ octahedra）共边。共顶点八面体的倾斜角范围为9°~10°，Mn-O键长分布在1.86~2.01 Å之间。
在第二个Mn⁴+位点中，Mn⁴+与六个O²⁻配位形成MnO₆八面体（MnO₆ octahedra），该八面体与一个LiO₆八面体（LiO₆ octahedra）共顶点、与三个等价的LiO₄四面体（LiO₄ tetrahedra）共顶点，同时与两个等价的LiO₆八面体（LiO₆ octahedra）共边，还与五个MnO₆八面体（MnO₆ octahedra）共边。共顶点八面体的倾斜角为13°，Mn-O键长分布在1.86~2.02 Å之间。
在第三个Mn⁴+位点中，Mn⁴+与六个O²⁻配位形成MnO₆八面体（MnO₆ octahedra），该八面体与一个LiO₆八面体（LiO₆ octahedra）共顶点、与两个等价的LiO₄四面体（LiO₄ tetrahedra）共顶点，同时与三个等价的LiO₆八面体（LiO₆ octahedra）共边，还与五个MnO₆八面体（MnO₆ octahedra）共边。共顶点八面体的倾斜角为15°，Mn-O键长分布在1.89~2.00 Å之间。
存在七个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板型配位构型（rectangular see-saw-like geometry）与一个Li⁺和三个Mn⁴+结合。在第二个O²⁻位点中，O²⁻同样以矩形跷跷板型配位构型（rectangular see-saw-like geometry）与一个Li⁺和三个Mn⁴+结合。在第三个O²⁻位点中，O²⁻以平面三角构型（trigonal planar geometry）与一个Li⁺和两个Mn⁴+结合。在第四个O²⁻位点中，O²⁻以矩形跷跷板型配位构型（rectangular see-saw-like geometry）与一个Li⁺和三个Mn⁴+结合。在第五个O²⁻位点中，O²⁻与两个等价的Li⁺和三个Mn⁴+结合，形成OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）结构，该四方锥与四个OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）共顶点、与一个OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）共边，同时还与两个OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）共边。在第六个O²⁻位点中，O²⁻与两个Li⁺和两个Mn⁴+结合，形成OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）结构，该四面体与两个等价的OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）共顶点、与三个等价的OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）共顶点，同时与一个OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）共边。在第七个O²⁻位点中，O²⁻与两个Li⁺和两个Mn⁴+结合，形成畸变的OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）结构，该四面体与两个等价的OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）共顶点、与三个等价的OLi₂Mn₂四面体（OLi₂Mn2 tetrahedra）共顶点，同时与一个OLi₂Mn₃四方锥（OLi₂Mn3 square pyramids）共边。