Materials Data on LiMn2O4 by Materials Project

LiMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Li–O bond lengths are 2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms.

LiMn₂O₄ 呈类尖晶石（Spinel-like）结构，结晶于正交晶系（orthorhombic）的Fddd空间群（space group），其晶体结构为三维网状。该体系存在4个不等价的Li⁺配位位点。在第一个Li⁺位点中，Li⁺与4个等价的O²⁻原子配位，形成LiO₄四面体，该四面体与12个MnO₆八面体（octahedra）通过顶角相连；这类共享顶角的八面体倾斜角范围为55°~64°，所有Li-O键长均为2.02 Å。在第二个Li⁺位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，同样与12个MnO₆八面体共享顶角，其共享顶角的八面体倾斜角范围为57°~62°，Li-O键长包含2个较短的2.02 Å与2个较长的2.06 Å。在第三个Li⁺位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，与12个MnO₆八面体共享顶角，共享顶角的八面体倾斜角范围为54°~67°，Li-O键长包含2个较短的2.04 Å与2个较长的2.07 Å。在第四个Li⁺位点中，Li⁺与4个O²⁻原子配位形成LiO₄四面体，与12个MnO₆八面体共享顶角，共享顶角的八面体倾斜角范围为53°~67°，Li-O键长分布范围为1.96~2.05 Å。该体系存在5个不等价的平均氧化态为+3.5的Mn离子（Mn⁺3.50+）配位位点。在第一个Mn⁺3.50+位点中，Mn⁺3.50+与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个LiO₄四面体（tetrahedra）通过顶角相连，同时与6个MnO₆八面体通过棱边相连；其Mn-O键长分布范围为1.93~1.97 Å。在第二个Mn⁺3.50+位点中，Mn⁺3.50+与6个O²⁻原子配位形成MnO₆八面体，与6个LiO₄四面体共享顶角，同时与6个MnO₆八面体通过棱边相连；其Mn-O键长分布范围为1.96~2.22 Å。在第三个Mn⁺3.50+位点中，Mn⁺3.50+与6个O²⁻原子配位形成MnO₆八面体，与6个LiO₄四面体共享顶角，同时与6个MnO₆八面体通过棱边相连；其Mn-O键长分布范围为1.95~2.15 Å。在第四个Mn⁺3.50+位点中，Mn⁺3.50+与6个O²⁻原子配位形成MnO₆八面体，与6个LiO₄四面体共享顶角，同时与6个MnO₆八面体通过棱边相连；其Mn-O键长分布范围为1.94~2.23 Å。在第五个Mn⁺3.50+位点中，Mn⁺3.50+与6个O²⁻原子配位形成MnO₆八面体，与6个LiO₄四面体共享顶角，同时与6个MnO₆八面体通过棱边相连；其Mn-O键长分布范围为1.92~1.98 Å。该体系存在9个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻与1个Li⁺和3个Mn⁺3.50+原子配位，形成兼具扭曲顶角共享与棱边共享结构的OLiMn₃四面体。在第二个O²⁻位点中，O²⁻以扭曲矩形跷跷板状配位构型与1个Li⁺和3个Mn⁺3.50+原子结合。在第三个O²⁻位点中，O²⁻以扭曲矩形跷跷板状配位构型与1个Li⁺和3个Mn⁺3.50+原子结合。在第四个O²⁻位点中，O²⁻以扭曲矩形跷跷板状配位构型与1个Li⁺和3个等价的Mn⁺3.50+原子结合。在第五个O²⁻位点中，O²⁻以扭曲矩形跷跷板状配位构型与1个Li⁺和3个Mn⁺3.50+原子结合。在第六个O²⁻位点中，O²⁻与1个Li⁺和3个Mn⁺3.50+原子配位，形成兼具扭曲顶角共享与棱边共享结构的OLiMn₃四面体。在第七个O²⁻位点中，O²⁻与1个Li⁺和3个Mn⁺3.50+原子配位，形成兼具扭曲结构的OLiMn₃三角锥（trigonal pyramids）。在第八个O²⁻位点中，O²⁻以矩形跷跷板状配位构型与1个Li⁺和3个Mn⁺3.50+原子结合。在第九个O²⁻位点中，O²⁻以扭曲矩形跷跷板状配位构型与1个Li⁺和3个Mn⁺3.50+原子结合。