#------------------------------------------------------------------------------ #$Date: 2016-02-21 09:56:54 +0000 (Sun, 21 Feb 2016) $ #$Revision: 176809 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/01/2300163.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_2300163 loop_ _publ_author_name 'Jeong, Il-Kyoung' 'Hur, N.' 'Proffen, Th.' _publ_section_title ; High-temperature structural evolution of hexagonal multiferroic YMnO~3~ and YbMnO~3~ ; _journal_coeditor_code KO5041 _journal_issue 4 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 730 _journal_page_last 734 _journal_paper_doi 10.1107/S0021889807025101 _journal_volume 40 _journal_year 2007 _chemical_formula_sum 'Mn O3 Yb' _chemical_formula_weight 275.97 _chemical_name_systematic ' ?' _space_group_IT_number 185 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P 6c -2' _symmetry_space_group_name_H-M 'P 63 c m' _audit_creation_date 2007-02-03T16:03 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-02-03T16:03 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 6 _cell_length_a 6.132019(33) _cell_length_b 6.132019 _cell_length_c 11.38556(12) _cell_volume 370.759(4) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _exptl_absorpt_correction_T_max 0.93445 _exptl_absorpt_correction_T_min 0.70540 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.42496E-01 Correction is not refined. ; _pd_block_id 2007-02-03T16:03|YBMO-1000K|ybmno3-1000k|1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_fixed 148. _pd_meas_number_of_points 4888 _pd_phase_name 'YbMnO3 1000K' _pd_proc_info_datetime 2007-02-03T16:03:26 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.526725 2: 0.486738 3: 0.440959 4: 0.434004 5: 0.410003 6: 0.394718 7: 0.403923 8: 0.404579 9: 0.419840 10: 0.387649 11: 0.464335 12: 0.432354 13: 0.484822 14: 0.465887 15: 0.434145 ; _pd_proc_ls_peak_cutoff 0.01000 _pd_proc_ls_profile_function ; TOF Profile function number 1 with 12 terms Profile coefficients for Von Dreele, Jorgensen & Windsor convolution function J. Appl. Cryst., 15,581-589(1982) Modified by Von Dreele - unpublished (1983). Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0203 _pd_proc_ls_prof_wR_expected 0.0084 _pd_proc_ls_prof_wR_factor 0.0268 _pd_proc_number_of_points 4888 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.21 _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.11142 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.500 _reflns_d_resolution_low 2.699 _reflns_limit_h_max 10 _reflns_limit_h_min 0 _reflns_limit_k_max 6 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min 0 _reflns_number_total 595 _cod_data_source_file ko5041.cif _cod_data_source_block YBMO-1000K _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (58 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (190 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (58 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (190 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2300163 #BEGIN Tags that were not found in dictionaries: _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 x-y,+x,+z+1/2 3 -y,x-y,+z 4 -x,-y,+z+1/2 5 y-x,-x,+z 6 +y,y-x,+z+1/2 7 y-x,+y,+z+1/2 8 -x,y-x,+z 9 -y,-x,+z+1/2 10 x-y,-y,+z 11 +x,x-y,+z+1/2 12 +y,+x,+z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Yb YB1 0.0 0.0 0.2729(6) 1.0 Uiso 0.0132(4) 2 Yb YB2 0.33333 0.66667 0.2350(5) 1.0 Uiso 0.01536(34) 4 Mn Mn3 0.3465(16) 0.0 0.0 1.0 Uiso 0.0106(7) 6 O O4 0.3061(6) 0.0 0.1631(6) 1.0 Uiso 0.0198(6) 6 O O5 0.6497(6) 0.0 0.3339(6) 1.0 Uiso 0.0123(5) 6 O O6 0.0 0.0 0.4961(7) 1.0 Uiso 0.0218(20) 2 O O7 0.33333 0.66667 0.0230(5) 1.0 Uiso 0.0143(7) 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Yb 6.0 1.2279 International_Tables_Vol_C Mn 6.0 -0.3750 International_Tables_Vol_C O 18.0 0.5805 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag YB2 YB1 YB2 118.563(14) 1_445 . 1_545 n YB2 YB1 YB2 118.562(14) 1_445 . 1_555 n YB2 YB1 YB2 59.517(5) 1_445 . 8_545 n YB2 YB1 YB2 59.516(5) 1_445 . 8_555 n YB2 YB1 YB2 166.13(7) 1_445 . 8_655 n YB2 YB1 O4 130.44(11) 1_445 . 1_555 n YB2 YB1 O4 86.162(26) 1_445 . 3_555 n YB2 YB1 O4 38.51(6) 1_445 . 5_555 n YB2 YB1 O5 38.66(7) 1_445 . 1_455 n YB2 YB1 O5 92.129(12) 1_445 . 3_545 n YB2 YB1 O5 148.78(5) 1_445 . 5_665 n YB2 YB1 O6 96.937(33) 1_445 . 1_555 n YB2 YB1 YB2 118.563(14) 1_545 . 1_555 n YB2 YB1 YB2 59.516(5) 1_545 . 8_545 n YB2 YB1 YB2 166.13(7) 1_545 . 8_555 n YB2 YB1 YB2 59.517(5) 1_545 . 8_655 n YB2 YB1 O4 38.51(6) 1_545 . 1_555 n YB2 YB1 O4 130.44(11) 1_545 . 3_555 n YB2 YB1 O4 86.162(26) 1_545 . 5_555 n YB2 YB1 O5 148.78(5) 1_545 . 1_455 n YB2 YB1 O5 38.66(7) 1_545 . 3_545 n YB2 YB1 O5 92.129(12) 1_545 . 5_665 n YB2 YB1 O6 96.938(33) 1_545 . 1_555 n YB2 YB1 YB2 166.13(7) 1_555 . 8_545 n YB2 YB1 YB2 59.515(5) 1_555 . 8_555 n YB2 YB1 YB2 59.516(5) 1_555 . 8_655 n YB2 YB1 O4 86.162(26) 1_555 . 1_555 n YB2 YB1 O4 38.51(6) 1_555 . 3_555 n YB2 YB1 O4 130.44(11) 1_555 . 5_555 n YB2 YB1 O5 92.128(12) 1_555 . 1_455 n YB2 YB1 O5 148.78(5) 1_555 . 3_545 n YB2 YB1 O5 38.66(7) 1_555 . 5_665 n YB2 YB1 O6 96.937(33) 1_555 . 1_555 n YB2 YB1 YB2 118.563(14) 8_545 . 8_555 n YB2 YB1 YB2 118.563(14) 8_545 . 8_655 n YB2 YB1 O4 86.162(26) 8_545 . 1_555 n YB2 YB1 O4 130.44(11) 8_545 . 3_555 n YB2 YB1 O4 38.51(6) 8_545 . 5_555 n YB2 YB1 O5 92.129(12) 8_545 . 1_455 n YB2 YB1 O5 38.66(7) 8_545 . 3_545 n YB2 YB1 O5 148.78(5) 8_545 . 5_665 n YB2 YB1 O6 96.938(33) 8_545 . 1_555 n YB2 YB1 YB2 118.562(14) 8_555 . 8_655 n YB2 YB1 O4 130.44(11) 8_555 . 1_555 n YB2 YB1 O4 38.51(6) 8_555 . 3_555 n YB2 YB1 O4 86.162(26) 8_555 . 5_555 n YB2 YB1 O5 38.66(7) 8_555 . 1_455 n YB2 YB1 O5 148.78(5) 8_555 . 3_545 n YB2 YB1 O5 92.128(12) 8_555 . 5_665 n YB2 YB1 O6 96.937(33) 8_555 . 1_555 n YB2 YB1 O4 38.51(6) 8_655 . 1_555 n YB2 YB1 O4 86.161(26) 8_655 . 3_555 n YB2 YB1 O4 130.44(11) 8_655 . 5_555 n YB2 YB1 O5 148.78(5) 8_655 . 1_455 n YB2 YB1 O5 92.129(12) 8_655 . 3_545 n YB2 YB1 O5 38.66(7) 8_655 . 5_665 n YB2 YB1 O6 96.937(33) 8_655 . 1_555 n O4 YB1 O4 92.25(16) 1_555 . 3_555 n O4 YB1 O4 92.25(16) 1_555 . 5_555 n O4 YB1 O5 164.26(23) 1_555 . 1_455 n O4 YB1 O5 76.96(6) 1_555 . 3_545 n O4 YB1 O5 76.96(6) 1_555 . 5_665 n O4 YB1 O6 123.65(12) 1_555 . 1_555 n O4 YB1 O4 92.25(16) 3_555 . 5_555 n O4 YB1 O5 76.96(6) 3_555 . 1_455 n O4 YB1 O5 164.26(23) 3_555 . 3_545 n O4 YB1 O5 76.96(6) 3_555 . 5_665 n O4 YB1 O6 123.65(12) 3_555 . 1_555 n O4 YB1 O5 76.96(6) 5_555 . 1_455 n O4 YB1 O5 76.96(6) 5_555 . 3_545 n O4 YB1 O5 164.26(23) 5_555 . 5_665 n O4 YB1 O6 123.65(12) 5_555 . 1_555 n O5 YB1 O5 110.98(12) 1_455 . 3_545 n O5 YB1 O5 110.98(12) 1_455 . 5_665 n O5 YB1 O6 72.09(13) 1_455 . 1_555 n O5 YB1 O5 110.98(12) 3_545 . 5_665 n O5 YB1 O6 72.09(13) 3_545 . 1_555 n O5 YB1 O6 72.09(13) 5_665 . 1_555 n YB1 YB2 YB1 118.563(14) 1_555 . 1_565 n YB1 YB2 YB1 118.562(14) 1_555 . 1_665 n YB1 YB2 YB2 60.2424(23) 1_555 . 8_555 n YB1 YB2 YB2 60.2419(23) 1_555 . 8_655 n YB1 YB2 YB2 173.063(33) 1_555 . 8_665 n YB1 YB2 O4 144.35(7) 1_555 . 1_565 n YB1 YB2 O4 37.92(11) 1_555 . 3_555 n YB1 YB2 O4 96.09(7) 1_555 . 5_665 n YB1 YB2 O5 135.08(8) 1_555 . 1_565 n YB1 YB2 O5 84.35(8) 1_555 . 3_555 n YB1 YB2 O5 38.02(9) 1_555 . 5_665 n YB1 YB2 O7 96.937(33) 1_555 . 1_555 n YB1 YB2 YB1 118.563(14) 1_565 . 1_665 n YB1 YB2 YB2 60.2419(23) 1_565 . 8_555 n YB1 YB2 YB2 173.062(33) 1_565 . 8_655 n YB1 YB2 YB2 60.2424(23) 1_565 . 8_665 n YB1 YB2 O4 37.92(11) 1_565 . 1_565 n YB1 YB2 O4 96.10(7) 1_565 . 3_555 n YB1 YB2 O4 144.35(7) 1_565 . 5_665 n YB1 YB2 O5 84.35(8) 1_565 . 1_565 n YB1 YB2 O5 38.02(9) 1_565 . 3_555 n YB1 YB2 O5 135.09(8) 1_565 . 5_665 n YB1 YB2 O7 96.938(33) 1_565 . 1_555 n YB1 YB2 YB2 173.063(33) 1_665 . 8_555 n YB1 YB2 YB2 60.2409(23) 1_665 . 8_655 n YB1 YB2 YB2 60.2419(23) 1_665 . 8_665 n YB1 YB2 O4 96.09(7) 1_665 . 1_565 n YB1 YB2 O4 144.35(7) 1_665 . 3_555 n YB1 YB2 O4 37.92(11) 1_665 . 5_665 n YB1 YB2 O5 38.02(9) 1_665 . 1_565 n YB1 YB2 O5 135.09(8) 1_665 . 3_555 n YB1 YB2 O5 84.35(8) 1_665 . 5_665 n YB1 YB2 O7 96.937(33) 1_665 . 1_555 n YB2 YB2 YB2 120.0005 8_555 . 8_655 n YB2 YB2 YB2 120.0005 8_555 . 8_665 n YB2 YB2 O4 86.37(8) 8_555 . 1_565 n YB2 YB2 O4 39.20(7) 8_555 . 3_555 n YB2 YB2 O4 146.96(10) 8_555 . 5_665 n YB2 YB2 O5 137.20(9) 8_555 . 1_565 n YB2 YB2 O5 39.36(8) 8_555 . 3_555 n YB2 YB2 O5 92.26(8) 8_555 . 5_665 n YB2 YB2 O7 90.0004 8_555 . 1_555 n YB2 YB2 YB2 119.999 8_655 . 8_665 n YB2 YB2 O4 146.96(10) 8_655 . 1_565 n YB2 YB2 O4 86.37(8) 8_655 . 3_555 n YB2 YB2 O4 39.20(7) 8_655 . 5_665 n YB2 YB2 O5 92.26(8) 8_655 . 1_565 n YB2 YB2 O5 137.20(9) 8_655 . 3_555 n YB2 YB2 O5 39.36(8) 8_655 . 5_665 n YB2 YB2 O7 89.9992 8_655 . 1_555 n YB2 YB2 O4 39.20(7) 8_665 . 1_565 n YB2 YB2 O4 146.96(10) 8_665 . 3_555 n YB2 YB2 O4 86.37(8) 8_665 . 5_665 n YB2 YB2 O5 39.36(8) 8_665 . 1_565 n YB2 YB2 O5 92.26(8) 8_665 . 3_555 n YB2 YB2 O5 137.20(9) 8_665 . 5_665 n YB2 YB2 O7 90.0004 8_665 . 1_555 n O4 YB2 O4 107.89(11) 1_565 . 3_555 n O4 YB2 O4 107.89(11) 1_565 . 5_665 n O4 YB2 O5 77.63(9) 1_565 . 1_565 n O4 YB2 O5 75.75(14) 1_565 . 3_555 n O4 YB2 O5 171.49(18) 1_565 . 5_665 n O4 YB2 O7 68.99(11) 1_565 . 1_555 n O4 YB2 O4 107.89(11) 3_555 . 5_665 n O4 YB2 O5 171.49(18) 3_555 . 1_565 n O4 YB2 O5 77.63(9) 3_555 . 3_555 n O4 YB2 O5 75.75(14) 3_555 . 5_665 n O4 YB2 O7 68.99(11) 3_555 . 1_555 n O4 YB2 O5 75.75(14) 5_665 . 1_565 n O4 YB2 O5 171.49(18) 5_665 . 3_555 n O4 YB2 O5 77.62(9) 5_665 . 5_665 n O4 YB2 O7 68.99(11) 5_665 . 1_555 n O5 YB2 O5 97.92(12) 1_565 . 3_555 n O5 YB2 O5 97.92(12) 1_565 . 5_665 n O5 YB2 O7 119.43(9) 1_565 . 1_555 n O5 YB2 O5 97.92(12) 3_555 . 5_665 n O5 YB2 O7 119.43(9) 3_555 . 1_555 n O5 YB2 O7 119.43(9) 5_665 . 1_555 n O4 Mn3 O5 173.1(6) 1_555 . 4_654 n O4 Mn3 O6 83.61(29) 1_555 . 2_554 n O4 Mn3 O7 86.16(23) 1_555 . 1_545 n O4 Mn3 O7 86.16(23) 1_555 . 8_655 n O5 Mn3 O6 89.5(4) 4_654 . 2_554 n O5 Mn3 O7 97.12(21) 4_654 . 1_545 n O5 Mn3 O7 97.12(21) 4_654 . 8_655 n O6 Mn3 O7 117.92(23) 2_554 . 1_545 n O6 Mn3 O7 117.92(23) 2_554 . 8_655 n O7 Mn3 O7 122.2(5) 1_545 . 8_655 n YB1 O4 YB2 103.57(14) 1_555 . 1_545 n YB1 O4 YB2 103.57(14) 1_555 . 8_655 n YB1 O4 Mn3 131.25(31) 1_555 . 1_555 n YB2 O4 YB2 101.60(14) 1_545 . 8_655 n YB2 O4 Mn3 106.65(21) 1_545 . 1_555 n YB2 O4 Mn3 106.65(21) 8_655 . 1_555 n YB1 O5 YB2 103.32(13) 1_655 . 1_545 n YB1 O5 YB2 103.32(13) 1_655 . 8_655 n YB1 O5 Mn3 107.2(4) 1_655 . 4_655 n YB2 O5 YB2 101.28(16) 1_545 . 8_655 n YB2 O5 Mn3 119.76(18) 1_545 . 4_655 n YB2 O5 Mn3 119.76(18) 8_655 . 4_655 n YB1 O6 Mn3 91.20(21) 1_555 . 2_555 n YB1 O6 Mn3 91.20(21) 1_555 . 4_555 n YB1 O6 Mn3 91.20(21) 1_555 . 6_555 n Mn3 O6 Mn3 119.956(15) 2_555 . 4_555 n Mn3 O6 Mn3 119.956(15) 2_555 . 6_555 n Mn3 O6 Mn3 119.956(15) 4_555 . 6_555 n YB2 O7 Mn3 97.45(17) 1_555 . 1_565 n YB2 O7 Mn3 97.45(17) 1_555 . 3_555 n YB2 O7 Mn3 97.45(17) 1_555 . 5_665 n Mn3 O7 Mn3 118.34(7) 1_565 . 3_555 n Mn3 O7 Mn3 118.34(7) 1_565 . 5_665 n Mn3 O7 Mn3 118.34(7) 3_555 . 5_665 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag YB1 YB2 3.56645(25) . 1_445 n YB1 YB2 3.56640(25) . 1_545 n YB1 YB2 3.56645(25) . 1_555 n YB1 YB2 3.56640(25) . 8_545 n YB1 YB2 3.56645(25) . 8_555 n YB1 YB2 3.56645(25) . 8_655 n YB1 Mn3 3.347(9) . 2_555 n YB1 Mn3 3.347(9) . 4_555 n YB1 Mn3 3.347(9) . 6_555 n YB1 O4 2.255(4) . 1_555 n YB1 O4 2.255(4) . 3_555 n YB1 O4 2.255(4) . 5_555 n YB1 O5 2.258(4) . 1_455 n YB1 O5 2.258(4) . 3_545 n YB1 O5 2.258(4) . 5_665 n YB1 O6 2.541(5) . 1_555 n YB1 O6 3.152(5) . 2_554 n YB2 YB1 3.56645(25) . 1_555 n YB2 YB1 3.56640(25) . 1_565 n YB2 YB1 3.56645(25) . 1_665 n YB2 YB2 3.540290(20) . 8_555 n YB2 YB2 3.540340(20) . 8_655 n YB2 YB2 3.540340(20) . 8_665 n YB2 Mn3 3.344(6) . 1_565 n YB2 Mn3 3.344(6) . 3_555 n YB2 Mn3 3.344(6) . 5_665 n YB2 O4 2.2842(23) . 1_565 n YB2 O4 2.2843(23) . 3_555 n YB2 O4 2.2843(23) . 5_665 n YB2 O5 2.2895(26) . 1_565 n YB2 O5 2.2895(26) . 3_555 n YB2 O5 2.2895(26) . 5_665 n YB2 O7 2.414(4) . 1_555 n Mn3 YB1 3.347(9) . 2_554 n Mn3 YB2 3.344(6) . 1_545 n Mn3 YB2 3.344(6) . 8_655 n Mn3 O4 1.874(7) . 1_555 n Mn3 O5 1.892(7) . 4_654 n Mn3 O6 2.125(10) . 2_554 n Mn3 O7 2.022(5) . 1_545 n Mn3 O7 2.022(5) . 8_655 n O4 YB1 2.255(4) . 1_555 n O4 YB2 2.2842(23) . 1_545 n O4 YB2 2.2843(23) . 8_655 n O4 Mn3 1.874(7) . 1_555 n O5 YB1 2.258(4) . 1_655 n O5 YB2 2.2895(26) . 1_545 n O5 YB2 2.2895(26) . 8_655 n O5 Mn3 1.892(7) . 4_655 n O6 YB1 2.541(5) . 1_555 n O6 YB1 3.152(5) . 2_555 n O6 Mn3 2.125(10) . 2_555 n O6 Mn3 2.125(10) . 4_555 n O6 Mn3 2.125(10) . 6_555 n O7 YB2 2.414(4) . 1_555 n O7 Mn3 2.022(5) . 1_565 n O7 Mn3 2.022(5) . 3_555 n O7 Mn3 2.022(5) . 5_665 n