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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_comp1013531617 loop_ _publ_author_name _publ_author_address 'Wiegers, G.A.' ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'Meetsma, A.' ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'Haange, R.J.' ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'van Smaalen, S.' ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'de Boer, J.L.' ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'Meerschaut, A.' ;Laboratoire de Chimie des Solides UA 279 Institut de Physique et Chemie des Materiaux 2 rue de la Houssiniere 44072 Nantes CEDEX 03 France ; 'Rabu, P.' ;Laboratoire de Chimie des Solides UA 279 Institut de Physique et Chemie des Materiaux 2 rue de la Houssiniere 44072 Nantes CEDEX 03 France ; 'Rouxel, J.' ;Laboratoire de Chimie des Solides UA 279 Institut de Physique et Chemie des Materiaux 2 rue de la Houssiniere 44072 Nantes CEDEX 03 France ; _publ_section_title ;The incommensurate misfit layer structure of (PbS)~1.14~NbS~2~, 'PbNbS~3~' and (LaS)~1.14~NbS~2~, 'LaNbS~3~': an x-ray diffraction study ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 46 _journal_year 1990 _journal_page_first 324 _journal_page_last 332 _publ_contact_author_name 'Wiegers, G.A.' _publ_contact_author_address ;Laboratory of Inorganic Chemistry Materials Science Centre of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; _publ_contact_author_email ? _chemical_formula_sum 'Pb1.14 S3.14 Nb1' _cell_length_a 3.313(1) _cell_length_b 5.801(1) _cell_length_c 23.807(1) _cell_angle_gamma 90 _cell_angle_beta 90 _cell_angle_alpha 90 _cell_volume 457.7(1) _cell_formula_units_Z 4 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.5679 0 0 _exptl_crystal_type_of_structure comp _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 'subsystem 1: NbS2' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'subsystem 2: PbS' 0 0 0 1 0 1 0 0 0 0 2 0 1 0 0 0 _space_group_crystal_system orthorhombic _space_group_ssg_name Xm2m(\a00)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic #1 x1,x2,x3,x4 #2 -x1,x2,-x3,-x4+1/2 #3 -x1,x2,x3,-x4 #4 x1,x2,-x3,x4+1/2 #5 x1,x2+1/2,x3+1/2,x4+1/2 #6 -x1,x2+1/2,-x3+1/2,-x42 #7 -x1,x2+1/2,x3+1/2,-x4+1/2 #8 x1,x2+1/2,-x3+1/2,x4 #9 x1+1/2,x2,x3+1/2,x4 #10 -x1+1/2,x2,-x3+1/2,-x4+1/2 #11 -x1+1/2,x2,x3+1/2,-x4 #12 x1+1/2,x2,-x3+1/2,x4+1/2 #13 x1+1/2,x2+1/2,x3,x4+1/2 #14 -x1+1/2,x2+1/2,-x3,-x4 #15 -x1+1/2,x2+1/2,x3,-x4+1/2 #16 x1+1/2,x2+1/2,-x3,x4 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4+1/2 3 -x1,x2,x3,-x4 4 x1,x2,-x3,x4+1/2 5 x1+1/2,x2+1/2,x3,x4+1/2 6 -x1+1/2,x2+1/2,-x3,-x4 7 -x1+1/2,x2+1/2,x3,-x4+1/2 8 x1+1/2,x2+1/2,-x3,x4 _diffrn_ambient_temperature 298 _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_reflns_theta_min 1.7 _diffrn_reflns_theta_max 35.00 loop_ _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_number (hkl0)1 'NbS2 subsystem' 346 (0klh)2 'PbS subsystem' 443 0kl0 'Common reflections' ? _reflns_threshold_expression I>2.5\s(I) _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit loop_ _reflns_class_code _reflns_class_number_total _reflns_class_R_factor_gt _reflns_class_wR_factor_all (hkl0)1 346 0.085 0.093 (0klh)2 357 0.062 0.066 0kl0 115 0.138 0.142 loop_ _atom_type_symbol Nb Pb S loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Nb(1) Nb 1 1 0.0 -0.0738 0.0 0.0500(5) Uiso S(3) S 1 1 0.0 0.260(1) 0.0642(4) 0.002(1) Uiso Nb(2) Nb 1 0.691(2) 0.0 0.423(3) 0.5 0.017(1) Uiso Nb(3) Nb 1 0.309(2) 0.0 0.085(2) 0.5 0.010(3) Uiso S(4) S 1 1 0.0 0.758(1) 0.5673(6) 0.002(1) Uiso Pb(1) Pb 2 1 0.25 0.0 0.6395(1) 0.0302(3) Uani S(1) S 2 1 0.25 -0.479 0.5957(7) 0.026(3) Uani 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 Pb(1) 0.0475(7) 0.0226(6) 0.026(5) 0.0 0.0082(0) 0.000(4) S(1) 0.039(4) 0.011(9) 0.027(3) 0.0 0.0058(0) -0.005(6)