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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_LaS-VS _journal_name_full 'Materials Research Bulletin' _journal_year 2005 _journal_volume 40 _journal_issue ? _journal_page_first 125 _journal_page_last 133 _journal_paper_doi https://doi.org/10.1016/j.materresbull.2004.09.002 _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_requested_journal 'Acta Crystallographica Section B' 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 ; '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 ; 'Corraze, Benoit' ;National Institute for Materials Science 1-1Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Chauvet, Olivier' ;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_section_title ;Determination of the modulated structure of the misfit layer compound (LaS)~1.196~VS~2~ ; _chemical_formula_sum 'La1.196 S3.196 V' _chemical_formula_weight 319.1 _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 _cell_length_a 3.410(1) _cell_length_b 5.845(1) _cell_length_c 11.191(2) _cell_angle_alpha 95.15(4) _cell_angle_beta 84.79(2) _cell_angle_gamma 89.98(2) _cell_volume 221.2(1) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.5978(4) -0.002(1) 0.004(2) _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 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 _cell_formula_units_Z 1 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 4.789 _exptl_crystal_F_000 285 _exptl_absorpt_coefficient_mu 147.45 _diffrn_reflns_satellite_order_max 1 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_number 6663 _diffrn_radiation_probe x-ray _reflns_number_total 1567 _reflns_number_gt 1140 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_gt 0.0870 _refine_ls_R_factor_all 0.0695 _refine_ls_wR_factor_all 0.0888 _refine_ls_goodness_of_fit_all 1.99 _refine_ls_goodness_of_fit_gt 2.72 _refine_ls_number_parameters 79 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0009F^2^) _refine_diff_density_max 3.2 _refine_diff_density_min -1.8 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 686 0.0457 Sat1 '1st-order satellites' 454 0.1048 loop_ _atom_type_symbol La S V loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _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 V V 1 0.25 0.25 0.5 Uani 0.0158(7) 2 1 S1 S 1 0.2847(5) 0.5618(3) 0.3735(2) Uiso 0.0094(6) 4 1 La La 2 -0.0299(1) 0.2772(1) 0.1636(1) Uani 0.0091(3) 4 1 S2 S 2 -0.0189(5) 0.7671(5) 0.1013(2) Uiso 0.0072(7) 4 1 loop_ _atom_site_aniso_label _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 V 0.0250(14) 0.0108(13) 0.0122(11) 0.0032(8) -0.0023(8) 0.0031(8) La 0.0073(6) 0.0085(6) 0.0116(5) 0.0004(4) -0.0010(3) 0.0014(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 0.5978 -0.002 0.004 2 1.1956 -0.004 0.008 3 1.7934 -0.006 0.012 4 2.3912 -0.008 0.016 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 Vx1 V x 1 Vy1 V y 1 Vz1 V z 1 Vx2 V x 2 Vy2 V y 2 Vz2 V z 2 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 lax1 La x 1 lay1 La y 1 laz1 La z 1 lax2 La x 2 lay2 La y 2 laz2 La z 2 lax3 La x 3 lay3 La y 3 laz3 La z 3 lax4 La x 4 lay4 La y 4 laz4 La z 4 S2x1 S2 x 1 S2y1 S2 y 1 S2z1 S2 z 1 S2x2 S2 x 2 S2y2 S2 y 2 S2z2 S2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Vx1 -0.0029(11) 0 Vy1 -0.0023(6) 0 Vz1 0.0011(3) 0 Vx2 0 -0.0117(12) Vy2 0 0.0290(7) Vz2 0 -0.0020(3) S1x1 -0.0041(10) -0.0023(9) S1y1 0.0014(6) -0.0021(6) S1z1 0.0011(3) 0.0004(3) S1x2 0.0049(11) 0.0123(10) S1y2 -0.0008(6) 0.0016(6) S1z2 0.0048(3) -0.0079(3) lax1 0.0005(3) 0.0000(2) lay1 0.0061(2) -0.01271(18) laz1 0.00161(13) 0.00005(11) lax2 -0.0082(2) 0.0034(2) lay2 0.0016(3) -0.0001(3) laz2 -0.00176(13) -0.00321(12) lax3 -0.0124(11) -0.0098(8) lay3 0.0020(11) -0.0026(9) laz3 0.0024(4) -0.0007(4) lax4 0.0008(4) 0.0047(3) lay4 -0.0002(6) -0.0008(7) laz4 0.0044(2) -0.0014(3) S2x1 0.0012(8) -0.0019(9) S2y1 0.0023(7) -0.0049(7) S2z1 -0.0005(4) 0.0003(4) S2x2 0.0017(8) 0.0001(8) S2y2 0.0012(11) 0.0043(11) S2z2 -0.0006(5) -0.0026(4)