#------------------------------------------------------------------------------ #$Date: 2017-12-28 12:54:20 +0200 (Thu, 28 Dec 2017) $ #$Revision: 204570 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548554.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1548554 loop_ _publ_author_name 'I.V. Plokhikh' 'D.O. Charkin' 'V.Yu. Verchenko' 'A.N. Kuznetsov' 'A.A. Tsirlin' 'S.M. Kazakov' 'A.V. Shevelkov' _publ_section_title ; Synthesis, crystal structure and physical properties of europium - manganese fluoride pnictides, EuMnPnF (Pn = P, As, Sb) ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 682 _journal_page_last 690 _journal_paper_doi 10.1016/j.jssc.2017.12.004 _journal_volume 258 _journal_year 2018 _chemical_absolute_configuration . _chemical_formula_sum 'Eu F Mn Sb' _chemical_formula_weight 347.6 _space_group_IT_number 129 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 129 _symmetry_space_group_name_Hall 'P 4ab 2ab -1ab' _symmetry_space_group_name_H-M 'P 4/n m m :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.31203(6) _cell_length_b 4.31203(6) _cell_length_c 9.43557(18) _cell_measurement_temperature 293 _cell_volume 175.441(5) _computing_cell_refinement unknown _computing_data_collection unknown _computing_data_reduction unknown _computing_molecular_graphics unknown _computing_structure_solution unknown _diffrn_ambient_temperature 293 _diffrn_measurement_device 'X-ray Powder diffraction' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 213.858 _exptl_crystal_density_diffrn 6.5809 _exptl_crystal_F_000 272 _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.013 _pd_meas_2theta_range_max 114.985 _pd_meas_2theta_range_min 5.005 _pd_meas_number_of_points 8461 _pd_proc_2theta_range_inc 0.013 _pd_proc_2theta_range_max 114.985 _pd_proc_2theta_range_min 5.005 _pd_proc_ls_background_function '25 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_profile_function Lorentzian _pd_proc_ls_prof_R_factor 0.0121 _pd_proc_ls_prof_wR_expected 0.0112 _pd_proc_ls_prof_wR_factor 0.0159 _refine_diff_density_max 0.91 _refine_diff_density_min -1.35 _refine_ls_goodness_of_fit_all 1.42 _refine_ls_number_constraints 0 _refine_ls_number_parameters 56 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0219 _refine_ls_R_factor_gt 0.0219 _refine_ls_shift/su_max 0.05622 _refine_ls_shift/su_mean 0.0256 _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0281 _refine_ls_wR_factor_gt 0.0281 _cod_data_source_file 3.cif _cod_data_source_block 3 _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius ; _cod_original_cell_volume 175.442(5) _cod_original_sg_symbol_Hall '-P 4a;-2a' _cod_original_sg_symbol_H-M 'P 4/n m m' _cod_original_formula_sum 'Eu1 F1 Mn1 Sb1' _cod_database_code 1548554 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z 4 y+1/2,-x+1/2,z 5 -x+1/2,y+1/2,-z 6 x+1/2,-y+1/2,-z 7 y,x,-z 8 -y,-x,-z 9 -x+1/2,-y+1/2,-z 10 x+1/2,y+1/2,-z 11 y,-x,-z 12 -y,x,-z 13 x,-y,z 14 -x,y,z 15 -y+1/2,-x+1/2,z 16 y+1/2,x+1/2,z 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 Sb1 Sb 0 0.5 0.31903(11) Uiso 0.0070(9) 2 1 d . . . Eu1 Eu 0.5 0 0.13954(10) Uiso 0.0091(9) 2 1 d . . . Mn1 Mn 0 1 0.5 Uiso 0.0093(13) 2 1 d . . . F1 F 0.5 -0.5 0 Uiso 0.016(4) 2 1 d . . . loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Eu -8.9294 11.1857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mn -0.5299 2.8052 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sb -0.0562 5.8946 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle Eu1 Sb1 Eu1 1_455 . 1_465 76.363(15) Eu1 Sb1 Eu1 1_455 . . 76.363(15) Eu1 Sb1 Eu1 1_455 . 1_565 121.90(3) Eu1 Sb1 Mn1 1_455 . 1_545 79.449(11) Eu1 Sb1 Mn1 1_455 . . 141.818(9) Eu1 Sb1 Mn1 1_455 . 3_555 79.449(11) Eu1 Sb1 Mn1 1_455 . 3_655 141.818(9) Eu1 Sb1 Eu1 1_465 . . 121.90(3) Eu1 Sb1 Eu1 1_465 . 1_565 76.363(15) Eu1 Sb1 Mn1 1_465 . 1_545 141.818(9) Eu1 Sb1 Mn1 1_465 . . 79.449(11) Eu1 Sb1 Mn1 1_465 . 3_555 79.449(11) Eu1 Sb1 Mn1 1_465 . 3_655 141.818(9) Eu1 Sb1 Eu1 . . 1_565 76.363(15) Eu1 Sb1 Mn1 . . 1_545 79.449(11) Eu1 Sb1 Mn1 . . . 141.818(9) Eu1 Sb1 Mn1 . . 3_555 141.818(9) Eu1 Sb1 Mn1 . . 3_655 79.449(11) Eu1 Sb1 Mn1 1_565 . 1_545 141.818(9) Eu1 Sb1 Mn1 1_565 . . 79.449(11) Eu1 Sb1 Mn1 1_565 . 3_555 141.818(9) Eu1 Sb1 Mn1 1_565 . 3_655 79.449(11) Mn1 Sb1 Mn1 1_545 . . 103.24(3) Mn1 Sb1 Mn1 1_545 . 3_555 67.326(17) Mn1 Sb1 Mn1 1_545 . 3_655 67.326(17) Mn1 Sb1 Mn1 . . 3_555 67.326(17) Mn1 Sb1 Mn1 . . 3_655 67.326(17) Mn1 Sb1 Mn1 3_555 . 3_655 103.24(3) Sb1 Eu1 Sb1 1_545 . . 76.363(14) Sb1 Eu1 Sb1 1_545 . 1_645 76.363(14) Sb1 Eu1 Sb1 1_545 . 1_655 121.90(3) Sb1 Eu1 Eu1 1_545 . 1_455 51.818(10) Sb1 Eu1 Eu1 1_545 . 1_545 51.818(10) Sb1 Eu1 Eu1 1_545 . 1_565 128.182(16) Sb1 Eu1 Eu1 1_545 . 1_655 128.182(16) Sb1 Eu1 Eu1 1_545 . 5_545 69.864(18) Sb1 Eu1 Eu1 1_545 . 5_555 108.504(10) Sb1 Eu1 Eu1 1_545 . 5_645 108.504(10) Sb1 Eu1 Eu1 1_545 . 5_655 168.23(3) Sb1 Eu1 F1 1_545 . . 74.068(12) Sb1 Eu1 F1 1_545 . 1_565 141.318(4) Sb1 Eu1 F1 1_545 . 3_445 74.068(12) Sb1 Eu1 F1 1_545 . 3_545 141.318(4) Sb1 Eu1 Sb1 . . 1_645 121.90(3) Sb1 Eu1 Sb1 . . 1_655 76.363(14) Sb1 Eu1 Eu1 . . 1_455 51.818(10) Sb1 Eu1 Eu1 . . 1_545 128.182(16) Sb1 Eu1 Eu1 . . 1_565 51.818(10) Sb1 Eu1 Eu1 . . 1_655 128.182(16) Sb1 Eu1 Eu1 . . 5_545 108.504(10) Sb1 Eu1 Eu1 . . 5_555 69.864(18) Sb1 Eu1 Eu1 . . 5_645 168.23(3) Sb1 Eu1 Eu1 . . 5_655 108.504(10) Sb1 Eu1 F1 . . . 141.318(4) Sb1 Eu1 F1 . . 1_565 74.068(12) Sb1 Eu1 F1 . . 3_445 74.068(12) Sb1 Eu1 F1 . . 3_545 141.318(4) Sb1 Eu1 Sb1 1_645 . 1_655 76.363(14) Sb1 Eu1 Eu1 1_645 . 1_455 128.182(16) Sb1 Eu1 Eu1 1_645 . 1_545 51.818(10) Sb1 Eu1 Eu1 1_645 . 1_565 128.182(16) Sb1 Eu1 Eu1 1_645 . 1_655 51.818(10) Sb1 Eu1 Eu1 1_645 . 5_545 108.504(10) Sb1 Eu1 Eu1 1_645 . 5_555 168.23(3) Sb1 Eu1 Eu1 1_645 . 5_645 69.864(18) Sb1 Eu1 Eu1 1_645 . 5_655 108.504(10) Sb1 Eu1 F1 1_645 . . 74.068(12) Sb1 Eu1 F1 1_645 . 1_565 141.318(4) Sb1 Eu1 F1 1_645 . 3_445 141.318(4) Sb1 Eu1 F1 1_645 . 3_545 74.068(12) Sb1 Eu1 Eu1 1_655 . 1_455 128.182(16) Sb1 Eu1 Eu1 1_655 . 1_545 128.182(16) Sb1 Eu1 Eu1 1_655 . 1_565 51.818(10) Sb1 Eu1 Eu1 1_655 . 1_655 51.818(10) Sb1 Eu1 Eu1 1_655 . 5_545 168.23(3) Sb1 Eu1 Eu1 1_655 . 5_555 108.504(10) Sb1 Eu1 Eu1 1_655 . 5_645 108.504(10) Sb1 Eu1 Eu1 1_655 . 5_655 69.864(18) Sb1 Eu1 F1 1_655 . . 141.318(4) Sb1 Eu1 F1 1_655 . 1_565 74.068(12) Sb1 Eu1 F1 1_655 . 3_445 141.318(4) Sb1 Eu1 F1 1_655 . 3_545 74.068(12) Eu1 Eu1 Eu1 1_455 . 1_545 90 Eu1 Eu1 Eu1 1_455 . 1_565 90 Eu1 Eu1 Eu1 1_455 . 1_655 180.0(5) Eu1 Eu1 Eu1 1_455 . 5_545 57.646(11) Eu1 Eu1 Eu1 1_455 . 5_555 57.646(11) Eu1 Eu1 Eu1 1_455 . 5_645 122.354(18) Eu1 Eu1 Eu1 1_455 . 5_655 122.354(18) Eu1 Eu1 F1 1_455 . . 90.000(9) Eu1 Eu1 F1 1_455 . 1_565 90.000(9) Eu1 Eu1 F1 1_455 . 3_445 31.412(13) Eu1 Eu1 F1 1_455 . 3_545 148.59(3) Eu1 Eu1 Eu1 1_545 . 1_565 180.0(5) Eu1 Eu1 Eu1 1_545 . 1_655 90 Eu1 Eu1 Eu1 1_545 . 5_545 57.646(11) Eu1 Eu1 Eu1 1_545 . 5_555 122.354(18) Eu1 Eu1 Eu1 1_545 . 5_645 57.646(11) Eu1 Eu1 Eu1 1_545 . 5_655 122.354(18) Eu1 Eu1 F1 1_545 . . 31.412(13) Eu1 Eu1 F1 1_545 . 1_565 148.59(3) Eu1 Eu1 F1 1_545 . 3_445 90.000(9) Eu1 Eu1 F1 1_545 . 3_545 90.000(9) Eu1 Eu1 Eu1 1_565 . 1_655 90 Eu1 Eu1 Eu1 1_565 . 5_545 122.354(18) Eu1 Eu1 Eu1 1_565 . 5_555 57.646(11) Eu1 Eu1 Eu1 1_565 . 5_645 122.354(18) Eu1 Eu1 Eu1 1_565 . 5_655 57.646(11) Eu1 Eu1 F1 1_565 . . 148.59(3) Eu1 Eu1 F1 1_565 . 1_565 31.412(13) Eu1 Eu1 F1 1_565 . 3_445 90.000(9) Eu1 Eu1 F1 1_565 . 3_545 90.000(9) Eu1 Eu1 Eu1 1_655 . 5_545 122.354(18) Eu1 Eu1 Eu1 1_655 . 5_555 122.354(18) Eu1 Eu1 Eu1 1_655 . 5_645 57.646(11) Eu1 Eu1 Eu1 1_655 . 5_655 57.646(11) Eu1 Eu1 F1 1_655 . . 90.000(9) Eu1 Eu1 F1 1_655 . 1_565 90.000(9) Eu1 Eu1 F1 1_655 . 3_445 148.59(3) Eu1 Eu1 F1 1_655 . 3_545 31.412(13) Eu1 Eu1 Eu1 5_545 . 5_555 64.709(13) Eu1 Eu1 Eu1 5_545 . 5_645 64.709(13) Eu1 Eu1 Eu1 5_545 . 5_655 98.37(2) Eu1 Eu1 F1 5_545 . . 37.119(8) Eu1 Eu1 F1 5_545 . 1_565 96.67(2) Eu1 Eu1 F1 5_545 . 3_445 37.119(8) Eu1 Eu1 F1 5_545 . 3_545 96.67(2) Eu1 Eu1 Eu1 5_555 . 5_645 98.37(2) Eu1 Eu1 Eu1 5_555 . 5_655 64.709(13) Eu1 Eu1 F1 5_555 . . 96.67(2) Eu1 Eu1 F1 5_555 . 1_565 37.119(8) Eu1 Eu1 F1 5_555 . 3_445 37.119(8) Eu1 Eu1 F1 5_555 . 3_545 96.67(2) Eu1 Eu1 Eu1 5_645 . 5_655 64.709(13) Eu1 Eu1 F1 5_645 . . 37.119(8) Eu1 Eu1 F1 5_645 . 1_565 96.67(2) Eu1 Eu1 F1 5_645 . 3_445 96.67(2) Eu1 Eu1 F1 5_645 . 3_545 37.119(8) Eu1 Eu1 F1 5_655 . . 96.67(2) Eu1 Eu1 F1 5_655 . 1_565 37.119(8) Eu1 Eu1 F1 5_655 . 3_445 96.67(2) Eu1 Eu1 F1 5_655 . 3_545 37.119(8) F1 Eu1 F1 . . 1_565 117.18(4) F1 Eu1 F1 . . 3_445 74.239(16) F1 Eu1 F1 . . 3_545 74.239(16) F1 Eu1 F1 1_565 . 3_445 74.239(16) F1 Eu1 F1 1_565 . 3_545 74.239(16) F1 Eu1 F1 3_445 . 3_545 117.18(4) Sb1 Mn1 Sb1 . . 1_565 103.24(2) Sb1 Mn1 Sb1 . . 5_456 112.674(12) Sb1 Mn1 Sb1 . . 5_556 112.674(12) Sb1 Mn1 Mn1 . . 3_555 56.337(9) Sb1 Mn1 Mn1 . . 3_565 123.663(9) Sb1 Mn1 Mn1 . . 3_655 56.337(9) Sb1 Mn1 Mn1 . . 3_665 123.663(9) Sb1 Mn1 Sb1 1_565 . 5_456 112.674(12) Sb1 Mn1 Sb1 1_565 . 5_556 112.674(12) Sb1 Mn1 Mn1 1_565 . 3_555 123.663(9) Sb1 Mn1 Mn1 1_565 . 3_565 56.337(9) Sb1 Mn1 Mn1 1_565 . 3_655 123.663(9) Sb1 Mn1 Mn1 1_565 . 3_665 56.337(9) Sb1 Mn1 Sb1 5_456 . 5_556 103.24(2) Sb1 Mn1 Mn1 5_456 . 3_555 56.337(9) Sb1 Mn1 Mn1 5_456 . 3_565 56.337(9) Sb1 Mn1 Mn1 5_456 . 3_655 123.663(9) Sb1 Mn1 Mn1 5_456 . 3_665 123.663(9) Sb1 Mn1 Mn1 5_556 . 3_555 123.663(9) Sb1 Mn1 Mn1 5_556 . 3_565 123.663(9) Sb1 Mn1 Mn1 5_556 . 3_655 56.337(9) Sb1 Mn1 Mn1 5_556 . 3_665 56.337(9) Mn1 Mn1 Mn1 3_555 . 3_565 90.0000(12) Mn1 Mn1 Mn1 3_555 . 3_655 90.0000(12) Mn1 Mn1 Mn1 3_555 . 3_665 180.0(5) Mn1 Mn1 Mn1 3_565 . 3_655 180.0(5) Mn1 Mn1 Mn1 3_565 . 3_665 90.0000(12) Mn1 Mn1 Mn1 3_655 . 3_665 90.0000(12) Eu1 F1 Eu1 1_545 . . 117.18(2) Eu1 F1 Eu1 1_545 . 5_545 105.761(11) Eu1 F1 Eu1 1_545 . 5_645 105.761(11) Eu1 F1 Eu1 . . 5_545 105.761(11) Eu1 F1 Eu1 . . 5_645 105.761(11) Eu1 F1 Eu1 5_545 . 5_645 117.18(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Sb1 Eu1 . 1_455 3.4878(7) Sb1 Eu1 . 1_465 3.4878(7) Sb1 Eu1 . . 3.4878(7) Sb1 Eu1 . 1_565 3.4878(7) Sb1 Mn1 . 1_545 2.7503(6) Sb1 Mn1 . . 2.7503(6) Sb1 Mn1 . 3_555 2.7503(6) Sb1 Mn1 . 3_655 2.7503(6) Eu1 Eu1 . 1_455 4.31203(13) Eu1 Eu1 . 1_545 4.31203(13) Eu1 Eu1 . 1_565 4.31203(13) Eu1 Eu1 . 1_655 4.31203(13) Eu1 Eu1 . 5_545 4.0288(8) Eu1 Eu1 . 5_555 4.0288(8) Eu1 Eu1 . 5_645 4.0288(8) Eu1 Eu1 . 5_655 4.0288(8) Eu1 F1 . . 2.5263(5) Eu1 F1 . 1_565 2.5263(5) Eu1 F1 . 3_445 2.5263(5) Eu1 F1 . 3_545 2.5263(5) Mn1 Mn1 . 3_555 3.04907(6) Mn1 Mn1 . 3_565 3.04907(6) Mn1 Mn1 . 3_655 3.04907(6) Mn1 Mn1 . 3_665 3.04907(6)