Materials Data on Li(ZrS2)2 by Materials Project

LiZr2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Li–S bond lengths are 2.64 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.58 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share edges with four equivalent LiS6 octahedra and edges with six ZrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Zr+3.50+ atoms to form a mixture of edge and corner-sharing SLi2Zr3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms.

LiZr2S4结晶于单斜晶系P2/m空间群。该结构为三维骨架结构。Li⁺与六个S²⁻配位形成LiS6八面体，该八面体与六个等价ZrS6八面体共享顶点、与两个等价LiS6八面体共享棱，同时与六个等价ZrS6八面体共享棱。共享顶点的八面体倾斜角范围为1°~2°，所有Li–S键长均为2.64 Å。
存在两种不等价的Zr⁺3.50+位点。在第一种Zr⁺3.50+位点中，Zr⁺3.50+与六个S²⁻配位形成ZrS6八面体，该八面体与六个等价LiS6八面体共享顶点、与两个等价LiS6八面体共享棱，同时与六个等价ZrS6八面体共享棱；共享顶点的八面体倾斜角范围为1°~2°，其Zr–S键长包含两个较短的（2.58 Å）与四个较长的（2.61 Å）。
在第二种Zr⁺3.50+位点中，Zr⁺3.50+与六个S²⁻配位形成ZrS6八面体，该八面体与四个等价LiS6八面体共享棱，同时与六个等价ZrS6八面体共享棱；其Zr–S键长包含四个较短的（2.59 Å）与两个较长的（2.60 Å）。
存在两种不等价的S²⁻位点。在第一种S²⁻位点中，S²⁻与两个等价Li⁺及三个Zr⁺3.50+配位，形成同时存在棱共享与顶点共享的SLi2Zr3四方锥配位多面体。在第二种S²⁻位点中，S²⁻与一个Li⁺及三个Zr⁺3.50+配位，呈现类矩形跷跷板构型的配位环境。