#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300161.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_2300161 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_volume 40 _journal_year 2007 _chemical_formula_sum 'Mn O3 Y' _chemical_formula_weight 191.84 _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 2007-02-03T15:41 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-02-03T15:41 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 6.22215(8) _cell_length_b 6.22215 _cell_length_c 11.37072(16) _cell_volume 381.241(7) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _exptl_absorpt_correction_T_max 0.96858 _exptl_absorpt_correction_T_min 0.84347 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.19775E-01 Correction is refined. ; _pd_block_id 2007-02-03T15:41|YMO-1000K|ymno3-1000k|1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_fixed 148. _pd_meas_number_of_points 4888 _pd_phase_name 'YMnO3 1000K' _pd_proc_info_datetime 2007-02-03T15:41:34 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.269324 2: 0.258212 3: 0.242578 4: 0.242548 5: 0.236113 6: 0.241551 7: 0.246771 8: 0.254022 9: 0.271245 10: 0.258747 11: 0.318729 12: 0.300540 13: 0.348946 14: 0.329324 15: 0.313133 ; _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 0.0202 _pd_proc_ls_prof_wR_expected 0.0120 _pd_proc_ls_prof_wR_factor 0.0280 _pd_proc_number_of_points 4888 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.34 _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.13213 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.500 _reflns_d_resolution_low 2.729 _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 608 _[local]_cod_data_source_file ko5041.cif _[local]_cod_data_source_block YMO-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 (56 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 (100 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 381.241(12) _cod_database_code 2300161 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 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 Y Y1 0.0 0.0 0.2726(6) 1.0 Uiso 0.0170(7) 2 Y Y2 0.33333 0.66667 0.2388(5) 1.0 Uiso 0.0223(6) 4 Mn Mn3 0.3516(10) 0.0 0.0 1.0 Uiso 0.0147(6) 6 O O4 0.3127(7) 0.0 0.1647(6) 1.0 Uiso 0.0227(8) 6 O O5 0.6549(6) 0.0 0.3367(6) 1.0 Uiso 0.0207(6) 6 O O6 0.0 0.0 0.4974(8) 1.0 Uiso 0.0384(26) 2 O O7 0.33333 0.66667 0.0197(5) 1.0 Uiso 0.0186(7) 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Y 6.0 0.7750 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_3 _geom_angle_publ_flag O4 Y1 O4 94.18(22) 1_555 3_555 n O4 Y1 O4 94.18(22) 1_555 5_555 n O4 Y1 O5 166.50(33) 1_555 1_455 n O4 Y1 O5 76.77(7) 1_555 3_545 n O4 Y1 O5 76.77(7) 1_555 5_665 n O4 Y1 O6 122.25(16) 1_555 1_555 n O4 Y1 O4 94.18(22) 3_555 5_555 n O4 Y1 O5 76.77(7) 3_555 1_455 n O4 Y1 O5 166.50(33) 3_555 3_545 n O4 Y1 O5 76.77(7) 3_555 5_665 n O4 Y1 O6 122.25(16) 3_555 1_555 n O4 Y1 O5 76.77(7) 5_555 1_455 n O4 Y1 O5 76.77(7) 5_555 3_545 n O4 Y1 O5 166.50(33) 5_555 5_665 n O4 Y1 O6 122.25(16) 5_555 1_555 n O5 Y1 O5 110.18(18) 1_455 3_545 n O5 Y1 O5 110.18(18) 1_455 5_665 n O5 Y1 O6 71.25(19) 1_455 1_555 n O5 Y1 O5 110.18(18) 3_545 5_665 n O5 Y1 O6 71.25(19) 3_545 1_555 n O5 Y1 O6 71.25(19) 5_665 1_555 n Y2 Y2 Y2 120.0 8_555 8_655 n Y2 Y2 Y2 120.0 8_555 8_665 n Y2 Y2 O4 87.23(9) 8_555 1_565 n Y2 Y2 O4 38.69(9) 8_555 3_555 n Y2 Y2 O4 145.98(11) 8_555 5_665 n Y2 Y2 O5 138.26(10) 8_555 1_565 n Y2 Y2 O5 39.34(10) 8_555 3_555 n Y2 Y2 O5 91.56(9) 8_555 5_665 n Y2 Y2 O7 90.0 8_555 1_555 n Y2 Y2 Y2 119.9999 8_655 8_665 n Y2 Y2 O4 145.98(11) 8_655 1_565 n Y2 Y2 O4 87.23(9) 8_655 3_555 n Y2 Y2 O4 38.69(9) 8_655 5_665 n Y2 Y2 O5 91.56(9) 8_655 1_565 n Y2 Y2 O5 138.26(10) 8_655 3_555 n Y2 Y2 O5 39.34(10) 8_655 5_665 n Y2 Y2 O7 90.0 8_655 1_555 n Y2 Y2 O4 38.69(9) 8_665 1_565 n Y2 Y2 O4 145.98(11) 8_665 3_555 n Y2 Y2 O4 87.23(9) 8_665 5_665 n Y2 Y2 O5 39.34(10) 8_665 1_565 n Y2 Y2 O5 91.56(9) 8_665 3_555 n Y2 Y2 O5 138.26(10) 8_665 5_665 n Y2 Y2 O7 90.0 8_665 1_555 n O4 Y2 O4 107.37(14) 1_565 3_555 n O4 Y2 O4 107.37(14) 1_565 5_665 n O4 Y2 O5 77.42(11) 1_565 1_565 n O4 Y2 O5 75.68(15) 1_565 3_555 n O4 Y2 O5 172.78(23) 1_565 5_665 n O4 Y2 O7 68.50(13) 1_565 1_555 n O4 Y2 O4 107.37(14) 3_555 5_665 n O4 Y2 O5 172.78(23) 3_555 1_565 n O4 Y2 O5 77.42(11) 3_555 3_555 n O4 Y2 O5 75.68(15) 3_555 5_665 n O4 Y2 O7 68.50(13) 3_555 1_555 n O4 Y2 O5 75.68(15) 5_665 1_565 n O4 Y2 O5 172.78(23) 5_665 3_555 n O4 Y2 O5 77.42(11) 5_665 5_665 n O4 Y2 O7 68.50(13) 5_665 1_555 n O5 Y2 O5 98.95(15) 1_565 3_555 n O5 Y2 O5 98.95(15) 1_565 5_665 n O5 Y2 O7 118.64(11) 1_565 1_555 n O5 Y2 O5 98.95(15) 3_555 5_665 n O5 Y2 O7 118.64(11) 3_555 1_555 n O5 Y2 O7 118.64(11) 5_665 1_555 n O4 Mn3 O5 171.4(4) 1_555 4_654 n O4 Mn3 O6 83.40(28) 1_555 2_554 n O4 Mn3 O7 87.06(19) 1_555 1_545 n O4 Mn3 O7 87.06(19) 1_555 8_655 n O5 Mn3 O6 87.98(34) 4_654 2_554 n O5 Mn3 O7 96.92(20) 4_654 1_545 n O5 Mn3 O7 96.92(20) 4_654 8_655 n O6 Mn3 O7 117.12(16) 2_554 1_545 n O6 Mn3 O7 117.12(16) 2_554 8_655 n O7 Mn3 O7 124.24(30) 1_545 8_655 n Y1 O4 Y2 103.46(18) 1_555 1_545 n Y1 O4 Y2 103.46(18) 1_555 8_655 n Y1 O4 Mn3 129.62(24) 1_555 1_555 n Y2 O4 Y2 102.62(18) 1_545 8_655 n Y2 O4 Mn3 107.37(18) 1_545 1_555 n Y2 O4 Mn3 107.37(18) 8_655 1_555 n Y1 O5 Y2 103.83(17) 1_655 1_545 n Y1 O5 Y2 103.83(17) 1_655 8_655 n Y1 O5 Mn3 110.01(35) 1_655 4_655 n Y2 O5 Y2 101.31(19) 1_545 8_655 n Y2 O5 Mn3 118.04(15) 1_545 4_655 n Y2 O5 Mn3 118.04(15) 8_655 4_655 n Y1 O6 Mn3 90.77(25) 1_555 2_555 n Y1 O6 Mn3 90.77(25) 1_555 4_555 n Y1 O6 Mn3 90.77(25) 1_555 6_555 n Mn3 O6 Mn3 119.982(12) 2_555 4_555 n Mn3 O6 Mn3 119.982(12) 2_555 6_555 n Mn3 O6 Mn3 119.982(12) 4_555 6_555 n Y2 O7 Mn3 96.34(17) 1_555 1_565 n Y2 O7 Mn3 96.34(17) 1_555 3_555 n Y2 O7 Mn3 96.34(17) 1_555 5_665 n Mn3 O7 Mn3 118.80(6) 1_565 3_555 n Mn3 O7 Mn3 118.80(6) 1_565 5_665 n Mn3 O7 Mn3 118.80(6) 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_2 _geom_bond_publ_flag Y1 Y2 3.6128(4) 1_445 n Y1 Y2 3.6128(4) 1_545 n Y1 Y2 3.6128(4) 1_555 n Y1 Y2 3.6128(4) 8_545 n Y1 Y2 3.6128(4) 8_555 n Y1 Y2 3.6128(4) 8_655 n Y1 Mn3 3.387(7) 2_555 n Y1 Mn3 3.387(7) 4_555 n Y1 Mn3 3.387(7) 6_555 n Y1 O4 2.300(5) 1_555 n Y1 O4 2.300(5) 3_555 n Y1 O4 2.300(5) 5_555 n Y1 O5 2.267(4) 1_455 n Y1 O5 2.267(4) 3_545 n Y1 O5 2.267(4) 5_665 n Y1 O6 2.556(8) 1_555 n Y2 Y1 3.6128(4) 1_555 n Y2 Y1 3.6128(4) 1_565 n Y2 Y1 3.6128(4) 1_665 n Y2 Y2 3.59236(5) 8_555 n Y2 Y2 3.59236(5) 8_655 n Y2 Y2 3.59236(5) 8_665 n Y2 Mn3 3.384(5) 1_565 n Y2 Mn3 3.384(5) 3_555 n Y2 Mn3 3.384(5) 5_665 n Y2 O4 2.3012(28) 1_565 n Y2 O4 2.3012(28) 3_555 n Y2 O4 2.3012(28) 5_665 n Y2 O5 2.3226(32) 1_565 n Y2 O5 2.3226(32) 3_555 n Y2 O5 2.3226(32) 5_665 n Y2 O7 2.491(5) 1_555 n Mn3 Y1 3.387(7) 2_554 n Mn3 Y2 3.384(5) 1_545 n Mn3 Y2 3.384(5) 8_655 n Mn3 O4 1.888(7) 1_555 n Mn3 O5 1.857(6) 4_654 n Mn3 O6 2.188(6) 2_554 n Mn3 O7 2.0320(28) 1_545 n Mn3 O7 2.0320(28) 8_655 n O4 Y1 2.300(5) 1_555 n O4 Y2 2.3012(28) 1_545 n O4 Y2 2.3012(28) 8_655 n O4 Mn3 1.888(7) 1_555 n O5 Y1 2.267(4) 1_655 n O5 Y2 2.3226(32) 1_545 n O5 Y2 2.3226(32) 8_655 n O5 Mn3 1.857(6) 4_655 n O6 Y1 2.556(8) 1_555 n O6 Mn3 2.188(6) 2_555 n O6 Mn3 2.188(6) 4_555 n O6 Mn3 2.188(6) 6_555 n O7 Y2 2.491(5) 1_555 n O7 Mn3 2.0320(28) 1_565 n O7 Mn3 2.0320(28) 3_555 n O7 Mn3 2.0320(28) 5_665 n