Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with four equivalent MnBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–Br bond distances ranging from 2.60–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms.

Li₂MnBr₄结晶于三斜晶系P1空间群。该晶体为三维骨架结构。体系中存在两个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与6个Br⁻配位形成LiBr₆八面体，该八面体与6个LiBr₆八面体共享角顶、与4个等价的LiBr₆八面体共享边，同时与4个等价的MnBr₆八面体共享边。共享角顶的八面体倾斜角范围为0~6°。Li-Br键的键长分布区间为2.72~2.79 Å。在第二个Li⁺位点中，Li⁺与6个Br⁻配位形成LiBr₆八面体，该八面体与6个LiBr₆八面体共享角顶、与4个等价的LiBr₆八面体共享边，同时与4个等价的MnBr₆八面体共享边。共享角顶的八面体倾斜角范围为0~7°。Li-Br键的键长分布区间为2.72~2.79 Å。Mn²+与6个Br⁻配位形成MnBr₆八面体，该八面体与4个等价的MnBr₆八面体共享角顶、与8个LiBr₆八面体共享边。共享角顶的八面体倾斜角范围为0~2°。Mn-Br键的键长分布区间为2.60~2.83 Å。体系中存在四个不等价的Br⁻位点。在第一个Br⁻位点中，Br⁻与4个Li⁺和1个Mn²+配位，形成兼具边共享与角顶共享特征的BrLi₄Mn四方锥结构基元。在第二个Br⁻位点中，Br⁻与4个Li⁺和1个Mn²+配位，形成兼具边共享与角顶共享特征的BrLi₄Mn四方锥结构基元。在第三个Br⁻位点中，Br⁻以矩形跷跷板状配位几何与2个Li⁺和2个等价的Mn²+配位。在第四个Br⁻位点中，Br⁻以矩形跷跷板状配位几何与2个Li⁺和2个等价的Mn²+配位。