data_4000165 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_name_systematic ; 2H Copper Scandium Oxide ; _chemical_formula_moiety 'Cu O2 Sc' _chemical_formula_sum 'Cu O2 Sc' _chemical_formula_weight 140.50 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P6c2c' _symmetry_space_group_name_H-M 'P63/mmc' _symmetry_Int_Tables_number 194 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, -x, -z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, -z' '-y, x-y, z' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x+y, -x, z' '-x, -y, -z' 'x, y, -z-1/2' 'y, x, z-1/2' '-y, -x, z' '-x+y, y, z' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' 'x, x-y, z' 'y, -x+y, -z' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' 'x-y, x, -z' _cell_length_a 3.2315(4) _cell_length_b 3.2315(4) _cell_length_c 11.418(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 103.26(1) _cell_formula_units_Z 2 _cell_measurement_temperature 723(1) _cell_special_details ; Cell dimensions at this temperature were refined from the powder diffractogram. ; _exptl_crystal_density_diffrn 4.5188(6) _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _pd_spec_size_axial 50.8 _pd_spec_size_equat 12.7 _pd_spec_size_thick 12.7 _pd_spec_mounting 'vanadium can' _pd_spec_mount_mode transmission _pd_spec_orientation vertical _pd_spec_shape cylinder _pd_char_particle_morphology 'fine powder' _pd_char_colour blue _exptl_absorpt_coefficient_mu 0.0427 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.741 _exptl_absorpt_correction_T_max 0.698 _diffrn_ambient_temperature 723(1) _diffrn_radiation_source 'nuclear reactor' _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.5402(2) _diffrn_radiation_monochromator 'Cu(311)' _diffrn_measurement_device_type 'neutron powder diffractometer' _pd_instr_geometry '32 detector neutron diffractometer with vertical focusing' _pd_instr_location 'NBSR BT-1, NIST (USA)' _pd_meas_scan_method step _pd_meas_special_details ; 32 He-3 detectors at 5 degree intervals with a 13 degree scan range covering 2Theta from 3 to 167 degrees ; _pd_meas_number_of_points 3300 _pd_meas_2theta_range_min 3.00 _pd_meas_2theta_range_max 167.95 _pd_meas_2theta_range_inc 0.05 _pd_proc_info_data_reduction ; Data from the 32 detector banks were converted to a pseudo-single detector format using 2-point linear interpolation, after correcting for variable detector height masking and detector sensitivity, as well as two-theta offset. Where needed, a constant was added or subracted to the data in each detector as determined by integrating the overlapped regions, to compensate for background variations. A Chebyshev polynomial fit was calculated for the absorption correction factors for successive values of theta (the factors were taken from the International Tables of X-ray Crystallography, Vol. II, p. 295-297) ; _pd_proc_ls_profile_function 'Thompson-Cox-Hastings pseudo-Voigt' _pd_proc_ls_background_function '3rd order polynomial' _pd_proc_ls_pref_orient_corr none _pd_proc_2theta_range_min 10 _pd_proc_2theta_range_max 153.5 _pd_proc_2theta_range_inc 0.05 _pd_proc_info_excluded_regions ; The region from 3.00 to 10.00 was excluded from the refinement as no reflections were present in this range. The region from 153.50 to 167.95 was excluded to ensure that the highest angle data were at the background level. ; _refine_ls_structure_factor_coef Inet _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme sigma _refine_ls_extinction_method none _refine_ls_extinction_coef 0 _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_all 1.35 _refine_ls_shift/su_max 0.01 _pd_proc_ls_prof_R_factor 4.78 _pd_proc_ls_prof_wR_factor 5.83 _pd_proc_ls_prof_wR_expected 5.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity Cu CU 0.3333 0.6667 0.2500 0.0298(6) Uani 1 2 Sc SC 0.0000 0.0000 0.0000 0.0146(4) Uani 1 2 O O 0.3333 0.6667 0.08976(5) 0.0141(5) Uani 1 4 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu 0.0396(7) 0.0396(7) 0.0102(6) 0.000 0.000 0.0198(4) Sc 0.0131(3) 0.0131(3) 0.0176(4) 0.000 0.000 0.0066(2) O 0.0152(5) 0.0152(5) 0.0119(5) 0.000 0.000 0.0076(3)