Materials Data on Li7C120 by Materials Project

Abstract

Li7C120 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.40–2.43 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.44 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.45 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.39–2.43 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.36 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.37 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.42 Å. There are sixty-four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the ninth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.47 Å. In the tenth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the twelfth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.47 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.52 Å) C–C bond length. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-ninth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.43 Å. In the thirtieth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-second C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-third C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.61 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-sixth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-ninth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the fortieth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-first C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-second C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-third C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fourth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fifth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-sixth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fiftieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-third C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. Both C–C bond lengths are 1.60 Å. In the fifty-fourth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) C–C bond length. In the fifty-fifth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-sixth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-second C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-third C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-fourth C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra.