Materials Data on LiCuS by Materials Project

LiCuS crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms.

LiCuS（硫化锂铜）结晶于斜方晶系（orthorhombic）的Pmc2₁空间群（space group）。该晶体具有三维结构。存在两个不等价的Li⁺（Li1+）位点：在第一个Li⁺位点中，Li⁺以畸变矩形跷跷板状配位几何与四个S²⁻（S2-）原子成键，Li–S键长范围为2.46~2.73 Å；在第二个Li⁺位点中，Li⁺同样以该配位几何与四个S²⁻原子成键，Li–S键长范围为2.47~2.71 Å。
存在两个不等价的Cu⁺（Cu1+）位点：在第一个Cu⁺位点中，Cu⁺以三角平面配位几何与三个S²⁻原子成键，存在两个键长为2.24 Å的较短Cu–S键与一个键长为2.25 Å的较长Cu–S键；在第二个Cu⁺位点中，Cu⁺同样以三角平面配位几何与三个S²⁻原子成键，所有Cu–S键长均为2.24 Å。
存在两个不等价的S²⁻（S2-）位点：在第一个S²⁻位点中，S²⁻以七配位几何与四个Li⁺和三个Cu⁺原子成键；在第二个S²⁻位点中，S²⁻同样以七配位几何与四个Li⁺和三个Cu⁺原子成键。