Materials Data on Li(MnS2)2 by Materials Project

Li(MnS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent MnS6 octahedra. There are four shorter (2.48 Å) and two longer (2.52 Å) Li–S bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.22 Å) and two longer (2.32 Å) Mn–S bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.37 Å) and four longer (2.40 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn+3.50+ atoms.

Li(MnS₂)₂ 具有类尖晶石结构（Spinel-like structured），结晶于正交晶系（orthorhombic）的Imma空间群（Imma space group）。该晶体结构为三维无限骨架。Li⁺（Li1+）与6个S²⁻（S2-）配位，形成LiS₆八面体（LiS6 octahedra），该八面体与6个等价的MnS₄四面体（MnS4 tetrahedra）共享顶点，与2个等价的LiS₆八面体共享棱，同时与4个等价的MnS₆八面体（MnS6 octahedra）共享棱。Li–S键存在两种键长，分别为4条较短的2.48 Å与2条较长的2.52 Å。
存在两种不等价的Mn⁺3.50+（Mn+3.50+）位点。在第一个Mn⁺3.50+位点中，Mn⁺3.50+与4个S²⁻配位形成MnS₄四面体，该四面体与6个等价的LiS₆八面体共享顶点，同时与6个等价的MnS₆八面体共享顶点。共顶八面体的倾斜角范围为52°~59°。Mn–S键存在两种键长，分别为2条较短的2.22 Å与2条较长的2.32 Å。
在第二个Mn⁺3.50+位点中，Mn⁺3.50+与6个S²⁻配位形成MnS₆八面体，该八面体与6个等价的MnS₄四面体共享顶点，与2个等价的MnS₆八面体共享棱，同时与4个等价的LiS₆八面体共享棱。Mn–S键存在两种键长，分别为2条较短的2.37 Å与4条较长的2.40 Å。
存在两种不等价的S²⁻（S2-）位点。在第一个S²⁻位点中，S²⁻以矩形跷跷板型几何构型（rectangular see-saw-like geometry）与1个Li⁺和3个Mn⁺3.50+配位。在第二个S²⁻位点中，S²⁻以矩形跷跷板型几何构型与2个等价的Li⁺和2个Mn⁺3.50+配位。