Materials Data on KC60 by Materials Project
KC60 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two KC60 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent C+0.02- atoms. All K–C bond lengths are 3.50 Å. There are sixteen inequivalent C+0.02- sites. In the first C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the second C+0.02- site, C+0.02- is bonded to four C+0.02- atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the fifth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. Both C–C bond lengths are 1.45 Å. In the seventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.39 Å) and one longer (1.43 Å) C–C bond length. In the eighth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the ninth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. There is one shorter (1.41 Å) and two longer (1.45 Å) C–C bond length. In the tenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.47 Å. In the eleventh C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the twelfth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.45 Å. In the thirteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to one K1+ and three C+0.02- atoms. The C–C bond length is 1.39 Å. In the fourteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the fifteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. In the sixteenth C+0.02- site, C+0.02- is bonded in a trigonal planar geometry to three C+0.02- atoms. The C–C bond length is 1.40 Å.