# TITLE *Corundum-Al2O3-[R3-CH] Graafsma, H.;Souhassou, M.;Harkem[1998] [corundum saphire:blue, ruby:red] # CELL 4.757000 4.757000 12.987700 90.000000 90.000000 120.000000 # SPCGRP R -3 C TRIGONAL STRUCTURE # ATOM AL 1 0.000000 0.000000 0.352110 # ATOM O 1 0.306260 0.306260 0.250000 # SCATTERING FACTOR COEFFICIENTS: AL F= 0.345 CM-12 ; O F= 0.581 CM-12 # Reference: Acta Crystallographica B (1998) 54, 193-195 # # Physical parameters: # sigma_coh 15.683 coherent scattering cross section for Al2O3 in [barn] # sigma_inc 0.0188 incoherent scattering cross section for Al2O3 in [barn] # sigma_abs 0.4625 absorption scattering cross section for Al2O3 in [barn] # density 4.05 in [g/cm^3] # weight 101.96 in [g/mol] for Al2O3 # multiplicity 6 in [Al2O3/unit cell] # Vc 254.52 volume of unit cell in [A^3] # T_m 2273 melting temperature in [K] # T_b 3773 boiling temperature in [K] # lattice_a 4.757 lattice parameter a in [Angs] # lattice_c 12.9877 lattice parameter c in [Angs] # lattice_cc 120 lattice angle gamma in [deg] # # Format parameters: Crystallographica format # column_j 4 multiplicity 'j' # column_d 5 d-spacing 'd' in [Angs] # column_F2 7 norm of scattering factor |F|^2 in [fm^2] # column_h 1 # column_k 2 # column_l 3 # # h k l Mult. d-space 2Theta F-squared 1 -1 2 6 3.48082 71.1489 511.43 -1 1 -2 6 3.48082 71.1489 511.43 1 0 -2 6 3.48082 71.1489 511.43 -1 0 2 6 3.48082 71.1489 511.43 0 1 2 6 3.48082 71.1489 511.43 0 -1 -2 6 3.48082 71.1489 511.43 0 1 -4 6 2.55157 105.052 568.592 0 -1 4 6 2.55157 105.052 568.592 1 0 4 6 2.55157 105.052 568.592 1 -1 -4 6 2.55157 105.052 568.592 -1 1 4 6 2.55157 105.052 568.592 -1 0 -4 6 2.55157 105.052 568.592 2 -1 0 6 2.37999 116.607 83.8741 1 -2 0 6 2.37999 116.607 83.8741 -1 2 0 6 2.37999 116.607 83.8741 -2 1 0 6 2.37999 116.607 83.8741 1 1 0 6 2.37999 116.607 83.874 -1 -1 0 6 2.37999 116.607 83.874 0 0 6 2 2.1658 138.453 5314.12 0 0 -6 2 2.1658 138.453 5314.12 2 -1 3 12 2.08587 152.248 7726.21 2 -1 -3 12 2.08587 152.248 7726.21 1 1 3 12 2.08587 152.248 7726.21 1 1 -3 12 2.08587 152.248 7726.21 -1 -1 3 12 2.08587 152.248 7726.21 -1 -1 -3 12 2.08587 152.248 7726.21 -2 1 3 12 2.08587 152.248 7726.21 -2 1 -3 12 2.08587 152.248 7726.21 1 -2 3 12 2.08587 152.248 7726.21 1 -2 -3 12 2.08587 152.248 7726.21 -1 2 3 12 2.08587 152.248 7726.21 -1 2 -3 12 2.08587 152.248 7726.21