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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_comp1012899286 loop_ _publ_author_name _publ_author_address 'Meetsma, A.' ;Laboratory of Inorganic Chemistry Materials Science Center of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'Wiegers, G.A.' ;Laboratory of Inorganic Chemistry Materials Science Center of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'Haange, R.J.' ;Laboratory of Inorganic Chemistry Materials Science Center of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; 'de Boer, J.L.' ;Laboratory of Inorganic Chemistry Materials Science Center of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; _publ_section_title 'The incommensurate misfit layer structure of (SnS)~1.17~NbS~2~, 'SnNbS~3~'. I. A study by means of x-ray diffraction' _journal_name_full 'Acta Crystallographica, Section A' _journal_volume 45 _journal_year 1989 _journal_page_first 285 _journal_page_last 291 _journal_paper_doi https://doi.org/10.1107/S0108767388012371 _publ_contact_author_name 'Wiegers, G.A.' _publ_contact_author_address ;Laboratory of Inorganic Chemistry Materials Science Center of the University Nijenborgh 16 9747 AG Groningen The Netherlands ; _chemical_formula_structural '(SnS)1.17 Nb S2' _chemical_formula_sum 'S3.17 Nb Sn' _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+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 _cell_length_a 3.321(1) _cell_length_b 5.752(1) _cell_length_c 11.763(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 224.7(1) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.5854 0 0 _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: SnS' 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 _cell_measurement_temperature 298 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 4.951 _exptl_absorpt_coefficient_mu 10.23 _diffrn_ambient_temperature 298 _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_probe x-ray _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 34.99 loop_ _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_number _diffrn_reflns_class_av_R_eq _diffrn_reflns_class_av_uI/I (hkl0)1 'NbS2 subsystem' 1464 0.041 0.034 (0klh)2 'SnS subsystem' 1828 0.055 0.035 0kl0 'Common reflections' ? ? ? _reflns_threshold_expression I>2.5\s(I) _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_special_details ;The structural model has been standardized according to the article: A superspace group description of the misfit layer structure of (SnS)~1.17~(NbS~2~) S van Smaalen 1989 J. Phys.: Condens. Matter 1 2791 https://doi.org/10.1088/0953-8984/1/17/002 ; loop_ _reflns_class_code _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all (hkl0)1 429 329 0.031 0.036 (0klh)2 498 306 0.088 0.085 0kl0 ? 98 0.072 0.075 loop_ _atom_type_symbol Nb Sn S loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type Nb(1) Nb 1 1 2 0.00000 0.08300 0.5000 Uani S(2) S 1 1 4 0.00000 0.75000 0.6328 Uani Sn(1) Sn 2 1 4 0.00000 0.25000 0.1335 Uani S(1) S 2 1 4 0.00000 0.75000 0.0954 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 Nb(1) 0.0104(2) 0.0036(2) 0.0095(2) 0.00000 0.00000 0.00000 S(2) 0.0124(5) 0.0054(5) 0.0104(5) 0.00000 0.00000 0.00000 Sn(1) 0.040(1) 0.0362(9) 0.0245(7) 0.00000 0.000(2) 0.00000 S(1) 0.022(5) 0.040(4) 0.029(3) 0.00000 -0.006(4) 0.00000