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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_Ta072Nb028Te4 loop_ _publ_author_name 'Kucharczyk, D.' 'Budkowski, A.' 'Boswell, F.W.' 'Prodan, A.' 'Marinkovic, V.' _publ_section_title 'Modulated structure of (Ta~0.72~Nb~0.28~)Te~4~' _journal_name_full 'Acta Cryst. B' _journal_volume 46 _journal_year 1990 _journal_page_first 153 _journal_page_last 159 _journal_paper_doi https://doi.org/10.1107/S0108768189012061 data_Ta072Nb028Te4_REFRNCE _exptl_crystal_type_of_structure cryst _cell_length_a 6.512(3) _cell_length_b 6.512(3) _cell_length_c 6.818(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 289.1(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 7.656 _exptl_absorpt_coefficient_mu 33.887 _cell_measurement_temperature 293 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 4/m c c' _space_group_name_Hall '-P 4;-2c' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x,z 3 -x,y,1/2+z 4 -x,-y,z 5 -y,-x,1/2+z 6 y,-x,z 7 x,-y,1/2+z 8 y,x,1/2+z 9 -x,-y,-z 10 y,-x,-z 11 x,-y,1/2-z 12 x,y,-z 13 y,x,1/2-z 14 -y,x,-z 15 -x,y,1/2-z 16 -y,-x,1/2-z _chemical_formula_sum 'Nb0.28 Ta0.72 Te4' _chemical_formula_weight 666.7 _chemical_name_common ? _chemical_name_mineral ? _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _exptl_special_details ? _refine_special_details ? loop_ _atom_type_symbol Ta Nb Te loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _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 Ta Ta 2 0.72(2) 0 0 0.25 ? Uani Nb Nb 2 0.28 0 0 0.25 ? Uani Te Te 8 1 0.1439(1) 0.3275(1) 0 ? Uani 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 Ta Ta 0.0050(3) 0.0050(3) 0.074(2) 0 0 0 Nb Nb 0.0050(3) 0.0050(3) 0.074(2) 0 0 0 Te Te 0.0172(4) 0.0098(3) 0.0149(3) 0.0039(2) 0 0 _reflns_number_gt ? _refine_ls_R_factor_gt 0.065 _refine_ls_wR_factor_all ? data_Ta072Nb028Te4_MOD _cell_length_a 13.024(6) _cell_length_b 13.024(6) _cell_length_c 6.818(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1156.5(11) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 7.656 _exptl_absorpt_coefficient_mu 33.887 _cell_measurement_temperature 293 _space_group_crystal_system tetragonal _space_group_ssg_name_WJJ 'P:P 4/n c c:1 -1 1 1' _space_group_ssg_name P4/ncc(00\g)0000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,1/2+x1,x3,x4 3 1/2-x1,x2,1/2+x3,x4 4 1/2-x1,1/2-x2,x3,x4 5 -x2,-x1,1/2+x3,x4 6 1/2+x2,-x1,x3,x4 7 x1,1/2-x2,1/2+x3,x4 8 1/2+x2,1/2+x1,1/2+x3,x4 9 -x1,-x2,-x3,-x4 10 x2,1/2-x1,-x3,-x4 11 1/2+x1,-x2,1/2-x3,-x4 12 1/2+x1,1/2+x2,-x3,-x4 13 x2,x1,1/2-x3,-x4 14 1/2-x2,x1,-x3,-x4 15 -x1,1/2+x2,1/2-x3,-x4 16 1/2-x2,1/2-x1,1/2-x3,-x4 _space_group_name_H-M_alt 'P 4/n c c' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,1/2+x,z 3 1/2-x,y,1/2+z 4 1/2-x,1/2-y,z 5 -y,-x,1/2+z 6 1/2+y,-x,z 7 x,1/2-y,1/2+z 8 1/2+y,1/2+x,1/2+z 9 -x,-y,-z 10 y,1/2-x,-z 11 1/2+x,-y,1/2-z 12 1/2+x,1/2+y,-z 13 y,x,1/2-z 14 1/2-y,x,-z 15 -x,1/2+y,1/2-z 16 1/2-y,1/2-x,1/2-z _chemical_formula_sum 'Nb0.28 Ta0.72 Te4' _chemical_formula_weight 666.7 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details ; Commensurate structure described within the superspace formalism. Global phase fixed at t=0. ; loop_ _atom_type_symbol Ta Nb Te loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _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 'Ta of columns A and B' TaAB Ta 4 0.72(2) 0.75 0.25 0.25 ? Uani 'Nb of columns A and B' NbAB Nb 4 0.28 0.75 0.25 0.25 ? Uani 'Ta of columns C and D' TaCD Ta 4 0.72(2) 0.25 0.25 0.2469(3) ? Uani 'Nb of columns C and D' NbCD Nb 4 0.28 0.25 0.25 0.2469(3) ? Uani 'Te of columns A and B' TeAB Te 16 1 0.8211(2) 0.4138(2) 0.0000(5) ? Uani 'Te of columns C and D' TeCD Te 16 1 0.3224(2) 0.4133(2) -0.0025(5) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details 'Bessel functions' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.666666 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 0 0.666666 _atom_sites_modulation_global_phase_t_1 ? 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 TaABz1 TaAB z 1 NbABz1 NbAB z 1 TaCDz1 TaCD z 1 NbCDz1 NbCD z 1 TeABx1 TeAB x 1 TeABy1 TeAB y 1 TeABz1 TeAB z 1 TeCDx1 TeCD x 1 TeCDy1 TeCD y 1 TeCDz1 TeCD z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin TaABz1 0 0.0491(4) NbABz1 0 0.0491(4) TaCDz1 0.0308(4) -0.0254(4) NbCDz1 0.0308(4) -0.0254(4) TeABx1 -0.0110(1) -0.0025(2) TeABy1 -0.0058(2) 0.0001(2) TeABz1 -0.0008(4) 0.0086(3) TeCDx1 0.0086(2) 0.0023(2) TeCDy1 0.0015(2) 0.0061(2) TeCDz1 0.0053(4) -0.0054(3) 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 TaAB Ta 0.0049(1) 0.0049(1) 0.0102(3) 0.0005(30) 0 0 NbAB Nb 0.0049(1) 0.0049(1) 0.0102(3) 0.0005(30) 0 0 TaCD Ta 0.0049(1) 0.0049(1) 0.0102(3) 0 0 0 NbCD Nb 0.0049(1) 0.0049(1) 0.0102(3) 0 0 0 TeAB Te 0.0067(2) 0.0062(2) 0.0129(2) -0.0003(1) -0.0014(4) -0.0018(9) TeCD Te 0.0067(2) 0.0062(2) 0.0129(2) -0.0003(1) -0.0014(4) -0.0018(9) _reflns_number_gt 1534 _refine_ls_R_factor_gt 0.058 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.044 Sat1 '1st-order satellites' 0.075