Materials Data on Li3CuS2 by Materials Project

Abstract

Li3CuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.59 Å. Cu1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second S2- site, S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.