The crystal structure of the 2D polymerized tetragonal phase of C-60

Narymbetov B; Agafonov V; Davydov VA; Kashevarova LS; Rakhmanina AV; Dzyabchenko AV; Kulakov VI; Ceolin R

Chemical Physics Letters, Vol.367, No.1-2, 157-162, 2003

DOI10.1016/S0009-2614(02)01526-9 Export Citation

The crystal structure of the 2D polymerized tetragonal phase of C-60

Narymbetov B, Agafonov V, Davydov VA, Kashevarova LS, Rakhmanina AV, Dzyabchenko AV, Kulakov VI, Ceolin R

Single crystals of the 2D polymerized tetragonal phase of C-60 without orientational domains were obtained under high pressure and high temperature. The crystal structure of this phase was resolved using single crystal X-ray diffraction data. The cell parameters are a = 9.064(3) and c = 15.039(8) k with the space group P4(2)/mmc and Z = 2. A structural model of this phase proposed early was confirmed and refined to final R = 0.075. The structure is slightly disordered. It consists of a random combination of the P4(2)/mmc layers (84%) and of the Immm layers (16%), along the c-axis. (C) 2002 Elsevier Science B.V. All rights reserved.