Materials Data on Li3C by Materials Project
CLi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Li1+ and four C3- atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4C4 tetrahedra. All Li–Li bond lengths are 2.29 Å. All Li–C bond lengths are 2.29 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eight equivalent Li1+ and six C3- atoms. There are four shorter (2.63 Å) and two longer (2.65 Å) Li–C bond lengths. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eight equivalent Li1+ and six C3- atoms. There are four shorter (2.63 Å) and two longer (2.65 Å) Li–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a body-centered cubic geometry to fourteen Li1+ atoms. In the second C3- site, C3- is bonded in a body-centered cubic geometry to fourteen Li1+ atoms.