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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_(EuS)1_173NbS2 #================================================================================== _audit_creation_method 'Jana2000 Version : 14/06/2002' # 1. PROCESSING SUMMARY (IUCr Office Use Only) #================================================================================== # 2. SUBMISSION DETAILS _journal_name_full 'Chemistry of Materials' _journal_year 2003 _journal_volume 15 _journal_issue 4 _journal_page_first 943 _journal_page_last 950 _journal_paper_doi https://doi.org/10.1021/cm020903m _publ_contact_author_name 'Cario, Laurent' _publ_contact_author_address ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; _publ_contact_author_email laurent.cario@cnrs-imn.fr _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Chemistry of Materials' _publ_requested_category ? _publ_contact_letter ? #================================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ;Mixed-valence state of europium in the misfit layer compound (EuS)~1.173~NbS~2~ ; loop_ _publ_author_name _publ_author_address 'Cario, Laurent' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Palvadeau, Pierre' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Lafond, Alain' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Deudon Catherine' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Moelo, Yves' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Corraze, Benoit' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; 'Meerschaut, Alain' ;Institut des Materiaux Jean Rouxel UMR 6502 CNRS-Universite de Nantes Laboratoire de Chimie des Solides-Laboratoire de Physique Cristalline 2, rue de la Houssiniere BP 32229 44322 Nantes cedex 03 France ; #================================================================================== data_(I) #================================================================================== # 5. CHEMICAL DATA _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Eu1.173 Nb1 S3.173' _chemical_formula_weight 372.9 _chemical_melting_point ? _chemical_compound_source ? #================================================================================== # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name Xm2m(\a00) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,x2,-x3,x4 3 -x1,x2,x3,-x4 4 -x1,x2,-x3,-x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2+x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2+x2,x3,1/2-x4 8 1/2-x1,1/2+x2,-x3,1/2-x4 9 x1,1/2+x2,1/2+x3,x4 10 x1,1/2+x2,1/2-x3,x4 11 -x1,1/2+x2,1/2+x3,-x4 12 -x1,1/2+x2,1/2-x3,-x4 13 1/2+x1,x2,1/2+x3,1/2+x4 14 1/2+x1,x2,1/2-x3,1/2+x4 15 1/2-x1,x2,1/2+x3,1/2-x4 16 1/2-x1,x2,1/2-x3,1/2-x4 _cell_length_a 3.3251(10) _cell_length_b 5.7432(10) _cell_length_c 22.939(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 438.07(18) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.5867(2) 0.00000 0.00000 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1-st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2-nd subsystem' 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 _cell_formula_units_Z 4 _cell_measurement_reflns_used 40 _cell_measurement_theta_min 5.322 _cell_measurement_theta_max 26.550 _cell_measurement_temperature 300 _cell_special_details ? _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 5.652 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 663 _exptl_absorpt_coefficient_mu 20.529 _exptl_crystal_description platelet _exptl_crystal_size_max 0.135 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour Black _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.1998 _exptl_absorpt_correction_T_max 0.6836 #================================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 5846 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 32.20 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents 0.0740 _diffrn_reflns_av_unetI/netI 0.0184 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_index_m_1_min -8 _diffrn_reflns_limit_index_m_1_max 8 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #================================================================================== # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 958 _reflns_number_gt 813 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_gt 0.0456 _refine_ls_R_factor_all 0.0350 _refine_ls_wR_factor_ref 0.0469 _refine_ls_goodness_of_fit_ref 1.00 _refine_ls_goodness_of_fit_gt 1.06 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 958 _refine_ls_number_parameters 31 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0016F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max 2.97 _refine_diff_density_min -2.43 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.16(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 758 0.0273 Sat1 '1st-order satellites' 55 0.1085 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Eu -0.158 3.668 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #================================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_adp_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _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 Nb Nb 1 Uani 0 -0.0784(2) 0 0.00688(15) 4 1 d . . . S S 1 Uiso 0 0.2550(3) 0.06815(6) 0.0083(3) 8 1 d . . . Eu Eu 2 Uani 0 0 0.323216(15) 0.01319(14) 8 1 d . . . S2 S 2 Uiso 0 0.0029(10) 0.19853(10) 0.0161(5) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb Nb 0.0077(3) 0.0053(3) 0.0077(3) 0 0 0 Eu Eu 0.0166(3) 0.0103(2) 0.0127(2) 0 0 0.0003(3) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.58670 0.00000 0.00000 2 1.17340 0.00000 0.00000 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 Nbx1 Nb x 1 Nby1 Nb y 1 Nbz1 Nb z 1 Sx1 S x 1 Sy1 S y 1 Sz1 S z 1 Eux1 Eu x 1 Euy1 Eu y 1 Euz1 Eu z 1 Eux2 Eu x 2 Euy2 Eu y 2 Euz2 Eu z 2 S2x1 S2 x 1 S2y1 S2 y 1 S2z1 S2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nbx1 0 0.0040(9) Nby1 0.0048(3) 0 Nbz1 0 0 Sx1 0 -0.018(3) Sy1 0.0030(4) 0 Sz1 0.0013(4) 0 Eux1 0 0.0034(6) Euy1 0.01238(17) 0 Euz1 -0.00085(8) 0 Eux2 0 0.0004(4) Euy2 0.0001(5) 0 Euz2 0.00042(11) 0 S2x1 0 -0.0194(15) S2y1 0.0057(10) 0 S2z1 0.0000(4) 0 #================================================================================== # 10. MOLECULAR GEOMETRY 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_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Nb Nb . 1_455 3.325(2) 3.299(4) 3.351(4) yes Nb Nb . 1_655 3.325(2) 3.299(4) 3.351(4) yes Nb Nb . 5_445 3.318(2) 3.288(2) 3.348(2) yes Nb Nb . 5_455 3.318(2) 3.288(2) 3.348(2) yes Nb Nb . 5_545 3.318(2) 3.288(2) 3.348(2) yes Nb Nb . 5_555 3.318(2) 3.288(2) 3.348(2) yes Nb S . . 2.472(4) 2.445(6) 2.499(6) yes Nb S . 5_445 2.475(5) 2.413(5) 2.537(5) yes Nb S . 5_545 2.475(5) 2.413(5) 2.537(5) yes Nb S . 2_555 2.472(4) 2.445(6) 2.499(6) yes Nb S . 6_445 2.475(5) 2.413(5) 2.537(5) yes Nb S . 6_545 2.475(5) 2.413(5) 2.537(5) yes S S . 1_455 3.326(7) 3.207(12) 3.443(12) yes S S . 1_655 3.326(7) 3.207(12) 3.443(12) yes S S . 5.445 3.319(5) 3.277(4) 3.360(5) yes S S . 5_455 3.319(5) 3.277(5) 3.360(4) yes S S . 5_545 3.319(5) 3.277(4) 3.360(5) yes S S . 5_555 3.319(5) 3.277(5) 3.360(4) yes S S . 2_555 3.126(7) 3.068(13) 3.185(13) yes S Eu . 10_555 426.4(5) 2.923(9) 6.338(4) yes S Eu . 10_655 426.4(5) 2.923(9) 6.338(4) yes S Eu . 14_555 335.9(5) 2.868(9) 4.091(6) yes S S2 . . 461.2(7) 3.343(13) 6.679(6) yes S S2 . 1_655 461.2(7) 3.343(13) 6.679(6) yes S S2 . 5_555 373.2(8) 3.279(13) 4.311(8) yes Eu Eu . 5_445 4.036(4) 3.939(3) 4.127(3) yes Eu Eu . 5_455 4.034(4) 3.939(3) 4.127(4) yes Eu Eu . 5_545 4.036(4) 3.939(3) 4.127(3) yes Eu Eu . 5_555 4.034(4) 3.939(3) 4.127(4) yes Eu S2 . . 2.862(6) 2.848(4) 2.890(11) yes Eu S2 . 10_545 2.900(7) 2.866(9) 2.935(9) yes Eu S2 . 10_555 2.932(7) 2.891(9) 2.974(9) yes Eu S2 . 14_455 2.877(6) 2.780(9) 2.982(8) yes Eu S2 . 14_555 2.877(6) 2.780(9) 2.982(8) yes S2 S2 . 5_445 4.035(9) 3.892(9) 4.180(9) yes S2 S2 . 5_455 4.035(9) 3.892(9) 4.180(9) yes S2 S2 . 5_545 4.035(9) 3.892(9) 4.180(9) yes S2 S2 . 5_555 4.035(9) 3.892(9) 4.180(9) yes S2 S2 . 10_545 3.718(9) 3.717(13) 3.718(13) yes S2 S2 . 10_555 3.718(9) 3.717(13) 3.718(13) yes S2 S2 . 14_455 3.689(8) 3.540(8) 3.841(8) yes S2 S2 . 14_555 3.689(8) 3.540(8) 3.841(8) yes