#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300162.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_2300162 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 194 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _audit_creation_date 2007-02-03T15:43 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-02-03T15:43 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 2 _cell_length_a 3.63011(4) _cell_length_b 3.63011 _cell_length_c 11.35350(17) _cell_volume 129.5680(30) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _exptl_absorpt_correction_T_max 0.99478 _exptl_absorpt_correction_T_min 0.97416 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.29319E-02 Correction is not refined. ; _pd_block_id 2007-02-03T15:43|YMO-1400K|ymno3-1400k|1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_fixed 148. _pd_meas_number_of_points 4888 _pd_phase_name 'YMnO3 1400K' _pd_proc_info_datetime 2007-02-03T15:43:21 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 15 terms. Linear interpolation 1: 0.297310 2: 0.299857 3: 0.285274 4: 0.297646 5: 0.290407 6: 0.295158 7: 0.301538 8: 0.319386 9: 0.331278 10: 0.331911 11: 0.387527 12: 0.381450 13: 0.418404 14: 0.430463 15: 0.376814 ; _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 0.0241 _pd_proc_ls_prof_wR_expected 0.0127 _pd_proc_ls_prof_wR_factor 0.0378 _pd_proc_number_of_points 4888 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.00 _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.25865 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 0.550 _reflns_d_resolution_low 2.750 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 20 _reflns_limit_l_min 0 _reflns_number_total 191 _[local]_cod_data_source_file ko5041.cif _[local]_cod_data_source_block YMO-1400K 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 8 -x,y-x,+z+1/2 9 -y,-x,+z 10 x-y,-y,+z+1/2 11 +x,x-y,+z 12 +y,+x,+z+1/2 -1 -x,-y,-z -2 y-x,-x,-z+1/2 -3 +y,y-x,-z -4 +x,+y,-z+1/2 -5 x-y,+x,-z -6 -y,x-y,-z+1/2 -7 x-y,-y,-z -8 +x,x-y,-z+1/2 -9 +y,+x,-z -10 y-x,+y,-z+1/2 -11 -x,y-x,-z -12 -y,-x,-z+1/2 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 0.0 1.0 Uiso 0.03112(32) 2 Mn Mn2 0.33333 0.66667 0.25 1.0 Uiso 0.0268(6) 2 O O3 0.0 0.0 0.25 1.0 Uiso 0.0400(5) 2 O O4 0.33333 0.66667 0.08707(16) 1.0 Uiso 0.02844(27) 4 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 Y1 Y1 3.63011(4) . 1_445 N Y1 Y1 3.63011(4) . 1_455 N Y1 Y1 3.63011(4) . 1_545 N Y1 Y1 3.63011(4) . 1_565 N Y1 Y1 3.63011(4) . 1_655 N Y1 Y1 3.63011(4) . 1_665 N Y1 O3 2.83837(4) . 1_555 N Y1 O3 2.83837(4) . 2_554 N Y1 O4 2.3173(8) . 1_445 N Y1 O4 2.3173(8) . 1_545 N Y1 O4 2.3173(8) . 1_555 N Y1 O4 2.3173(8) . -1_555 N Y1 O4 2.3173(8) . -1_565 N Y1 O4 2.3173(8) . -1_665 N Mn2 O3 2.095840(20) . 1_555 N Mn2 O3 2.095840(20) . 1_565 N Mn2 O3 2.095840(20) . 1_665 N Mn2 O4 1.8498(19) . 1_555 N Mn2 O4 1.8498(19) . -2_565 N O3 Y1 2.83837(4) . 1_555 N O3 Y1 2.83837(4) . 2_555 N O3 Mn2 2.095840(20) . 1_445 N O3 Mn2 2.095840(20) . 1_545 N O3 Mn2 2.095840(20) . 1_555 N O4 Y1 2.3173(8) . 1_555 N O4 Y1 2.3173(8) . 1_565 N O4 Y1 2.3173(8) . 1_665 N O4 Mn2 1.8498(19) . 1_555 N 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 O4 Y1 O4 103.12(5) 1_445 . 1_545 N O4 Y1 O4 103.12(5) 1_445 . 1_555 N O4 Y1 O4 76.88(5) 1_445 . -1_555 N O4 Y1 O4 76.88(5) 1_445 . -1_565 N O4 Y1 O4 179.9515 1_445 . -1_665 N O4 Y1 O4 103.12(5) 1_545 . 1_555 N O4 Y1 O4 76.88(5) 1_545 . -1_555 N O4 Y1 O4 179.9802 1_545 . -1_565 N O4 Y1 O4 76.88(5) 1_545 . -1_665 N O4 Y1 O4 180.0 1_555 . -1_555 N O4 Y1 O4 76.88(5) 1_555 . -1_565 N O4 Y1 O4 76.88(5) 1_555 . -1_665 N O4 Y1 O4 103.12(5) -1_555 . -1_565 N O4 Y1 O4 103.12(5) -1_555 . -1_665 N O4 Y1 O4 103.12(5) -1_565 . -1_665 N O3 Mn2 O3 120.0001 1_555 . 1_565 N O3 Mn2 O3 119.9999 1_555 . 1_665 N O3 Mn2 O4 90.0 1_555 . 1_555 N O3 Mn2 O4 90.0 1_555 . -2_565 N O3 Mn2 O3 120.0 1_565 . 1_665 N O3 Mn2 O4 90.0 1_565 . 1_555 N O3 Mn2 O4 90.0001 1_565 . -2_565 N O3 Mn2 O4 90.0 1_665 . 1_555 N O3 Mn2 O4 89.9999 1_665 . -2_565 N O4 Mn2 O4 180.0 1_555 . -2_565 N Mn2 O3 Mn2 120.0 1_445 . 1_545 N Mn2 O3 Mn2 119.9999 1_445 . 1_555 N Mn2 O3 Mn2 120.0001 1_545 . 1_555 N Y1 O4 Y1 103.12(5) 1_555 . 1_565 N Y1 O4 Y1 103.12(5) 1_555 . 1_665 N Y1 O4 Mn2 115.25(4) 1_555 . 1_555 N Y1 O4 Y1 103.12(5) 1_565 . 1_665 N Y1 O4 Mn2 115.25(4) 1_565 . 1_555 N Y1 O4 Mn2 115.25(4) 1_665 . 1_555 N loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Y 2.0 0.7750 International_Tables_Vol_C Mn 2.0 -0.3750 International_Tables_Vol_C O 6.0 0.5805 International_Tables_Vol_C _cod_database_code 2300162