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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _audit_creation_method 'Jana2006 Version : 01/07/2011' _journal_date_recd_electronic 2011-11-16 _journal_date_accepted 2012-02-22 _journal_name_full 'Acta Crystallographica Section B' _journal_year 2012 _journal_volume 68 _journal_issue 3 _journal_page_first 240 _journal_page_last 249 _journal_paper_category FA _journal_techeditor_code B120803 _journal_coden_ASTM ASBSDK _journal_paper_doi https://doi.org/10.1107/S0108768112008038 _journal_coeditor_code pz5097 _publ_contact_author_name 'Slawinski, W.' _publ_contact_author_address ;Institute of Experimental Physics University of Warsaw 00-681 Warsaw Hoza 69 Poland ; _publ_contact_author_email wojciech.slawinski@fuw.edu.pl _publ_requested_journal 'Acta Crystallographica Section C' _publ_section_title ;Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping ; loop_ _publ_author_name _publ_author_address 'Slawinski, W.' ;Institute of Experimental Physics University of Warsaw 00-681 Warsaw Hoza 69 Poland ; 'Przenioslo, R.' ;Institute of Experimental Physics University of Warsaw 00-681 Warsaw Hoza 69 Poland ; 'Sosnowska, I.' ;Institute of Experimental Physics University of Warsaw 00-681 Warsaw Hoza 69 Poland ; 'Petricek, V.' ;Institute of Physics of the Academy ofSciences of the Czech Republic v.v.i. NaSlovance 2 182 21 Praha 8 Czech Republic ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790. ; data_I _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_weight 616.6 _space_group_crystal_system trigonal _space_group_ssg_name R3(00\g)t loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4+1/3 3 -x1+x2,-x1,x3,x4+2/3 4 x1+2/3,x2+1/3,x3+1/3,x4 5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 7 x1+1/3,x2+2/3,x3+2/3,x4 8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 _cell_length_a 10.443658(10) _cell_length_b 10.443658(10) _cell_length_c 6.343562(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1963(10) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.921268 _cell_formula_units_Z 3 _cell_measurement_temperature 70 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1249 _exptl_crystal_F_000 873 _exptl_absorpt_coefficient_mu 2.155 _diffrn_ambient_temperature 70 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.39996 _pd_meas_number_of_points 47540 _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.939 _pd_meas_2theta_range_inc 0.001 _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function 'Manual background combined with 10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1508 _pd_proc_ls_prof_wR_factor 0.2322 _pd_proc_ls_prof_wR_expected 0.1265 _refine_ls_number_parameters 59 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.5289 _refine_ls_shift/su_mean 0.0422 _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 37.199 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 37.2 to 47.987 ; loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.0900 0.0992 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.1713 0.2478 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0016 0.0017 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'KM4B8 (Kuma Diffraction Ltd., 1996)' _computing_cell_refinement 'KM4B8 (Kuma Diffraction Ltd., 1996)' _computing_data_reduction 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'Diamond 3 (Brandenburg, 1999)' _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0 0 0 Uiso 0.0035(6) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.00089(8) 9 1 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.00089(8) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.00089(8) 3 1 d ? ? ? O1_1 O 0.2236(3) 0.2740(3) 0.0814(4) Uiso 0.00120(19) 9 1 d ? ? ? O1_2 O -0.2236(3) -0.2740(3) -0.0814(4) Uiso 0.00120(19) 9 1 d ? ? ? O2_1 O 0.3416(3) 0.5218(3) 0.3407(4) Uiso 0.00120(19) 9 1 d ? ? ? O2_2 O -0.3416(3) -0.5218(3) -0.3407(4) Uiso 0.00120(19) 9 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1_1x1 O1_1 x 1 O1_1y1 O1_1 y 1 O1_1z1 O1_1 z 1 O1_2x1 O1_2 x 1 O1_2y1 O1_2 y 1 O1_2z1 O1_2 z 1 O2_1x1 O2_1 x 1 O2_1y1 O2_1 y 1 O2_1z1 O2_1 z 1 O2_2x1 O2_2 x 1 O2_2y1 O2_2 y 1 O2_2z1 O2_2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0.0066(13) 0.0076(8) Cay1 -0.0033(11) 0.0095(11) Caz1 0 0 Mn1x1 0.0056(6) 0.0018(6) Mn1y1 0.0034(8) -0.0078(5) Mn1z1 0.0044(7) 0.0030(8) Mn2x1 0.0026(7) -0.0006(6) Mn2y1 -0.0016(6) -0.0020(7) Mn2z1 0.0000(10) 0.0027(5) Mn3x1 -0.0025(10) -0.0038(6) Mn3y1 0.0020(8) -0.0041(8) Mn3z1 0 0 O1_1x1 0.0033(7) -0.0074(8) O1_1y1 -0.0028(9) -0.0044(8) O1_1z1 0.0006(16) 0.0022(15) O1_2x1 -0.0033(7) -0.0074(8) O1_2y1 0.0028(9) -0.0044(8) O1_2z1 -0.0006(16) 0.0022(15) O2_1x1 0.0004(11) 0.0006(7) O2_1y1 -0.0009(13) -0.0030(8) O2_1z1 0.0046(14) 0.0086(15) O2_2x1 -0.0004(11) 0.0006(7) O2_2y1 0.0009(13) -0.0030(8) O2_2z1 -0.0046(14) 0.0086(15) data_II _chemical_formula_sum 'Ca1 Mn7 O12' _chemical_formula_weight 616.6 _chemical_absolute_configuration ? _space_group_crystal_system trigonal _space_group_ssg_name R-3(00\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 -x1,-x2,-x3,-x4 5 x2,-x1+x2,-x3,-x4 6 x1-x2,x1,-x3,-x4 7 x1+2/3,x2+1/3,x3+1/3,x4 8 -x2+2/3,x1-x2+1/3,x3+1/3,x4 9 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 10 -x1+2/3,-x2+1/3,-x3+1/3,-x4 11 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 12 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 13 x1+1/3,x2+2/3,x3+2/3,x4 14 -x2+1/3,x1-x2+2/3,x3+2/3,x4 15 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 16 -x1+1/3,-x2+2/3,-x3+2/3,-x4 17 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 18 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 _cell_length_a 10.443650(11) _cell_length_b 10.443650(11) _cell_length_c 6.343562(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.1954(12) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 0.921372 _cell_formula_units_Z 3 _cell_measurement_temperature 70 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.1249 _exptl_crystal_F_000 873 _exptl_absorpt_coefficient_mu 2.155 _diffrn_ambient_temperature 70 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.39996 _pd_meas_number_of_points 47540 _pd_meas_2theta_range_min 0.400 _pd_meas_2theta_range_max 47.939 _pd_meas_2theta_range_inc 0.001 _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function 'Manual background combined with 10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.1637 _pd_proc_ls_prof_wR_factor 0.2392 _pd_proc_ls_prof_wR_expected 0.1265 _refine_ls_number_parameters 56 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 2.2628 _refine_ls_shift/su_mean 0.1760 _pd_proc_2theta_range_min 2.001 _pd_proc_2theta_range_max 37.199 _pd_proc_2theta_range_inc 0.001 _pd_proc_info_excluded_regions ;from 0.4 to 2.000 from 37.2 to 47.987 ; loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.0900 0.0992 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn 0.1713 0.2478 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0016 0.0017 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'KM4B8 (Kuma Diffraction Ltd., 1996)' _computing_cell_refinement 'KM4B8 (Kuma Diffraction Ltd., 1996)' _computing_data_reduction 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics 'Diamond 3 (Brandenburg, 1999)' _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0 0 0 Uiso 0.0035(5) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.00042(9) 9 1 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.00042(9) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.00042(9) 3 1 d ? ? ? O1 O 0.2236(3) 0.2741(3) 0.0816(4) Uiso 0.0006(3) 18 1 d ? ? ? O2 O 0.3420(3) 0.5221(3) 0.3415(4) Uiso 0.0006(3) 18 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Mn1x1 Mn1 x 1 Mn1y1 Mn1 y 1 Mn1z1 Mn1 z 1 Mn2x1 Mn2 x 1 Mn2y1 Mn2 y 1 Mn2z1 Mn2 z 1 Mn3x1 Mn3 x 1 Mn3y1 Mn3 y 1 Mn3z1 Mn3 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cax1 0 0 Cay1 0 0 Caz1 0 -0.0108(13) Mn1x1 0 0.0108(3) Mn1y1 0 -0.0047(3) Mn1z1 0 0.0093(4) Mn2x1 0 0.0061(2) Mn2y1 0 0.0049(3) Mn2z1 0 -0.0030(5) Mn3x1 0 0 Mn3y1 0 0 Mn3z1 0 0.0082(9) O1x1 0.0016(8) 0.0066(7) O1y1 -0.0060(7) 0.0077(7) O1z1 -0.0027(13) -0.0003(12) O2x1 -0.0032(10) 0.0061(7) O2y1 -0.0006(9) 0.0001(7) O2z1 -0.0100(12) 0.0080(12) data_III _chemical_formula_sum 'Ca1 Mn6 Mn1 O12' _chemical_formula_weight 671.6 _space_group_crystal_system trigonal _space_group_ssg_name R31(00\g)ts loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4+1/3 3 -x1+x2,-x1,x3,x4+2/3 4 x1+2/3,x2+1/3,x3+1/3,x4 5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 7 x1+1/3,x2+2/3,x3+2/3,x4 8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 _cell_length_a 10.4452(2) _cell_length_b 10.4452(2) _cell_length_c 6.3453(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 599.54(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 1.039135 _cell_formula_units_Z 6 _cell_measurement_temperature 60 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 11.1573 _exptl_crystal_F_000 873 _exptl_absorpt_coefficient_mu 0.095 _diffrn_ambient_temperature 60 _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.59493 _diffrn_measurement_device_type D2B _pd_meas_number_of_points 3134 _pd_meas_2theta_range_min 3.200 _pd_meas_2theta_range_max 159.850 _pd_meas_2theta_range_inc 0.05 _diffrn_radiation_probe neutron _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_background_function '30 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0511 _pd_proc_ls_prof_wR_factor 0.0692 _pd_proc_ls_prof_wR_expected 0.0458 _refine_ls_number_parameters 52 _refine_ls_number_constraints 5 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0276 _refine_ls_shift/su_mean 0.0049 _pd_proc_2theta_range_min 5.05 _pd_proc_2theta_range_max 159.85 _pd_proc_2theta_range_inc 0.05 _pd_proc_info_excluded_regions ;from 3.197 to 5.000' from 149 to 153.000 ; loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Mn -3.730 International_Tables_Vol_C O 5.803 International_Tables_Vol_C 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0 0 0 Uiso 0.0199(9) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.0183(3) 9 1 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.0183(3) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.0183(3) 3 1 d ? ? ? O1 O 0.67557(18) 0.18888(15) 0.0073(3) Uiso 0.02106(15) 9 1 d ? ? ? O1' O -0.67557(18) -0.18888(15) -0.0073(3) Uiso 0.02106(15) 9 1 d ? ? ? O2 O 0.61602(19) 0.5561(2) 0.25311(18) Uiso 0.02106(15) 9 1 d ? ? ? O2' O -0.61602(19) -0.5561(2) -0.25311(18) Uiso 0.02106(15) 9 1 d ? ? ? data_IV _chemical_formula_sum 'Ca1 Mn6 Mn1 O12' _chemical_formula_weight 576.6 _space_group_crystal_system trigonal _space_group_ssg_name R31(00\g)ts loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4+1/3 3 -x1+x2,-x1,x3,x4+2/3 4 x1+2/3,x2+1/3,x3+1/3,x4 5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 7 x1+1/3,x2+2/3,x3+2/3,x4 8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 _cell_length_a 10.4372(11) _cell_length_b 10.4372(11) _cell_length_c 6.3414(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 598.25(12) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 1.040311 _cell_formula_units_Z 6 _cell_measurement_temperature 60 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 9.5988 _exptl_crystal_F_000 873 _exptl_absorpt_coefficient_mu 0.126 _diffrn_ambient_temperature 60 _diffrn_radiation_wavelength 2.41835 _pd_meas_number_of_points 1534 _pd_meas_2theta_range_min 1.154 _pd_meas_2theta_range_max 154.462 _diffrn_radiation_probe neutron _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '15 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0073 _pd_proc_ls_prof_wR_factor 0.0104 _pd_proc_ls_prof_wR_expected 0.0065 _refine_ls_number_parameters 28 _refine_ls_number_constraints 5 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0442 _refine_ls_shift/su_mean 0.0034 _pd_proc_2theta_range_min 10.049 _pd_proc_2theta_range_max 139.99 _pd_proc_info_excluded_regions ;from 1.153 to 10.000 from 140 to 154.616 ; loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Mn -3.730 International_Tables_Vol_C O 5.803 International_Tables_Vol_C 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0 0 0 Uiso 0.022(6) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.048(3) 9 1 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.048(3) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.048(3) 3 1 d ? ? ? O1 O 0.675633 0.188816 0.00749 Uiso 0.060(2) 9 1 d ? ? ? O1' O -0.675633 -0.188816 -0.00749 Uiso 0.060(2) 9 1 d ? ? ? O2 O 0.616083 0.556128 0.253145 Uiso 0.060(2) 9 1 d ? ? ? O2' O -0.616083 -0.556128 -0.253145 Uiso 0.060(2) 9 1 d ? ? ? data_V _chemical_formula_sum 'Ca1 Cu0.113 Mn5.887 Mn1 O12' _chemical_formula_weight 617.6 _space_group_crystal_system trigonal _space_group_ssg_name R31(00\g)ts loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4+1/3 3 -x1+x2,-x1,x3,x4+2/3 4 x1+2/3,x2+1/3,x3+1/3,x4 5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 7 x1+1/3,x2+2/3,x3+2/3,x4 8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 _cell_length_a 10.4312(13) _cell_length_b 10.4312(13) _cell_length_c 6.3417(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 597.59(14) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 1.047854 _cell_formula_units_Z 6 _cell_measurement_temperature 60 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 10.2936 _exptl_crystal_F_000 874 _exptl_absorpt_coefficient_mu 0.125 _diffrn_ambient_temperature 60 _diffrn_radiation_wavelength 2.41835 _pd_meas_number_of_points 1534 _pd_meas_2theta_range_min 1.155 _pd_meas_2theta_range_max 154.463 _diffrn_radiation_probe neutron _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '15 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0279 _pd_proc_ls_prof_wR_factor 0.0391 _pd_proc_ls_prof_wR_expected 0.0069 _refine_ls_number_parameters 36 _refine_ls_number_constraints 5 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0416 _refine_ls_shift/su_mean 0.0123 _pd_proc_2theta_range_min 10.05 _pd_proc_2theta_range_max 139.991 _pd_proc_info_excluded_regions ;from 1.154 to 10.000 from 140 to 154.617 ; loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Cu 7.718 International_Tables_Vol_C Mn -3.730 International_Tables_Vol_C O 5.803 International_Tables_Vol_C 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0 0 0 Uiso 0.052(3) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.0489(18) 9 0.9623 d ? ? ? Cu Cu 0.5 0 0 Uiso 0.0489(18) 9 0.0377 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.0489(18) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.0489(18) 3 1 d ? ? ? O1 O 0.2232(5) 0.2754(4) 0.0807(7) Uiso 0.0518(9) 9 1 d ? ? ? O1' O -0.2232(5) -0.2754(4) -0.0807(7) Uiso 0.0518(9) 9 1 d ? ? ? O2 O 0.3433(5) 0.5257(5) 0.3400(10) Uiso 0.0518(9) 9 1 d ? ? ? O2' O -0.3433(5) -0.5257(5) -0.3400(10) Uiso 0.0518(9) 9 1 d ? ? ? data_VI _chemical_formula_sum 'Ca1 Cu0.246 Mn5.754 Mn1 O12' _chemical_formula_weight 618.8 _space_group_crystal_system trigonal _space_group_ssg_name R31(00\g)ts loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4+1/3 3 -x1+x2,-x1,x3,x4+2/3 4 x1+2/3,x2+1/3,x3+1/3,x4 5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 7 x1+1/3,x2+2/3,x3+2/3,x4 8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 _cell_length_a 10.403(2) _cell_length_b 10.403(2) _cell_length_c 6.3340(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 593.7(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.000000 1.052835 _cell_formula_units_Z 6 _cell_measurement_temperature 60 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 10.3809 _exptl_crystal_F_000 876 _exptl_absorpt_coefficient_mu 0.124 _diffrn_ambient_temperature 60 _diffrn_radiation_wavelength 2.41835 _pd_meas_number_of_points 1536 _pd_meas_2theta_range_min 1.155 _pd_meas_2theta_range_max 154.671 _diffrn_radiation_probe neutron _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '20 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0246 _pd_proc_ls_prof_wR_factor 0.0371 _pd_proc_ls_prof_wR_expected 0.0074 _refine_ls_number_parameters 35 _refine_ls_number_constraints 5 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0509 _refine_ls_shift/su_mean 0.0038 _pd_proc_2theta_range_min 10.05 _pd_proc_2theta_range_max 139.991 _pd_proc_info_excluded_regions ;from 1.154 to 10.000 from 52.015 to 55.384 from 140 to 154.826 ; loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Ca 4.700 International_Tables_Vol_C Cu 7.718 International_Tables_Vol_C Mn -3.730 International_Tables_Vol_C O 5.803 International_Tables_Vol_C 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_posn _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0 0 0 Uiso 0.051(4) 3 1 d ? ? ? Mn1 Mn 0.5 0 0 Uiso 0.049(2) 9 0.918 d ? ? ? Cu Cu 0.5 0 0 Uiso 0.049(2) 9 0.082 d ? ? ? Mn2 Mn 0.5 0.5 0.5 Uiso 0.049(2) 9 1 d ? ? ? Mn3 Mn 0 0 0.5 Uiso 0.049(2) 3 1 d ? ? ? O1 O 0.223239 0.275435 0.080719 Uiso 0.0543(11) 9 1 d ? ? ? O1' O -0.223239 -0.275435 -0.080719 Uiso 0.0543(11) 9 1 d ? ? ? O2 O 0.3433 0.525721 0.340079 Uiso 0.0543(11) 9 1 d ? ? ? O2' O -0.3433 -0.525721 -0.340079 Uiso 0.0543(11) 9 1 d ? ? ?