#------------------------------------------------------------------------------ #$Date: 2020-06-30 14:04:02 +0300 (Tue, 30 Jun 2020) $ #$Revision: 253565 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300667.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300667 loop_ _publ_author_name 'Weigel, Tina' 'Funke, Claudia' 'Zschornak, Matthias' 'Behm, Thomas' 'St\"ocker, Hartmut' 'Leisegang, Tilmann' 'Meyer, Dirk C.' _publ_section_title ; X-ray diffraction using focused-ion-beam-prepared single crystals ; _journal_coeditor_code IN5030SUP1 _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 614 _journal_paper_doi 10.1107/S1600576720003143 _journal_volume 53 _journal_year 2020 _chemical_formula_sum 'Li Nb O3' _chemical_formula_weight 147.8 _space_group_IT_number 161 _space_group_name_Hall 'R 3 -2"c' _space_group_name_H-M_alt 'R 3 c :H' _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.15160(10) _cell_length_b 5.15160(10) _cell_length_c 13.8690(6) _cell_measurement_temperature 293 _cell_volume 318.757(16) _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71076 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_unetI/netI 0.0036 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 7422 _diffrn_reflns_theta_full 58.56 _diffrn_reflns_theta_max 58.56 _diffrn_reflns_theta_min 5.44 _exptl_absorpt_coefficient_mu 5.327 _exptl_absorpt_correction_T_max 0.8477 _exptl_absorpt_correction_T_min 0.6741 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_crystal_density_diffrn 4.6211 _exptl_crystal_F_000 408 _refine_diff_density_max 0.79 _refine_diff_density_min -1.06 _refine_ls_abs_structure_details ' 504 of Friedel pairs used in the refinement' _refine_ls_extinction_coef 2570(130) _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 1.69 _refine_ls_goodness_of_fit_ref 1.65 _refine_ls_number_constraints 1 _refine_ls_number_parameters 17 _refine_ls_number_reflns 1025 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0163 _refine_ls_R_factor_gt 0.0152 _refine_ls_shift/su_max 0.0122 _refine_ls_shift/su_mean 0.0021 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0207 _refine_ls_wR_factor_ref 0.0209 _reflns_number_gt 955 _reflns_number_total 1025 _reflns_threshold_expression I>3\s(I) _cod_data_source_file in5030sup1.cif _cod_data_source_block LN3 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. data item '_exptl_absorpt_correction_type' value 'Gaussian' was changed to 'gaussian' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_Hall 'R 3;-2"c' _cod_original_sg_symbol_H-M 'R 3 c' _cod_original_formula_sum 'Li1 Nb1 O3' _cod_database_code 2300667 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -y,-x,z+1/2 5 -x+y,y,z+1/2 6 x,x-y,z+1/2 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+5/6 11 -x+y+2/3,y+1/3,z+5/6 12 x+2/3,x-y+1/3,z+5/6 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+1/6 17 -x+y+1/3,y+2/3,z+1/6 18 x+1/3,x-y+2/3,z+1/6 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0 0 0.000055(4) Uani 0.00493(2) 6 1 d . . . O1 O 0.04889(10) 0.34383(10) 0.06342(8) Uani 0.00727(10) 18 1 d . . . Li1 Li 0 0 0.2815(4) Uani 0.0082(8) 6 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb1 Nb 0.00520(3) 0.00520(3) 0.00441(3) 0.002599(14) 0 0 O1 O 0.00798(14) 0.00599(11) 0.00774(9) 0.00343(13) -0.00140(14) -0.00230(9) Li1 Li 0.0069(8) 0.0069(8) 0.0110(16) 0.0034(4) 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.0727 0.6215 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 6 -3 20 0.04081 -9 5 -19 0.03807 -8 17 -21 0.03696 -4 -19 17 0.04111 -15 6 -20 0.03835 1 5 11 0.05145 6 -21 26 0.04077 1 0 -1 0.0309 -1 0 1 0.03406 0 -2 23 0.01738 0 0 -1 0.01865