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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_NbTe loop_ _publ_author_name 'van Smaalen, S.' 'Bronsema, K.D.' 'Mahy, J.' _publ_section_title ;The determination of the incommensurately modulated structure of Niobium Tetratelluride ; _journal_name_full 'Acta Cryst. B' _journal_volume 42 _journal_year 1986 _journal_page_first 43 _journal_page_last 50 _journal_paper_doi https://doi.org/10.1107/S0108768186098609 data_NbTe_REFRNCE _exptl_crystal_type_of_structure cryst _cell_length_a 9.191(3) _cell_length_b 9.191(3) _cell_length_c 6.837(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 577.6(3) _exptl_crystal_density_diffrn 6.936 _exptl_absorpt_coefficient_mu 21.726 _cell_formula_units_Z 4 _cell_measurement_temperature 293 _space_group_crystal_system tetragonal _space_group_name_H-M_alt C4/mcc 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 17 1/2+x,1/2+y,z 18 1/2-y,1/2+x,z 19 1/2-x,1/2+y,1/2+z 20 1/2-x,1/2-y,z 21 1/2-y,1/2-x,1/2+z 22 1/2+y,1/2-x,z 23 1/2+x,1/2-y,1/2+z 24 1/2+y,1/2+x,1/2+z 25 1/2-x,1/2-y,-z 26 1/2+y,1/2-x,-z 27 1/2+x,1/2-y,1/2-z 28 1/2+x,1/2+y,-z 29 1/2+y,1/2+x,1/2-z 30 1/2-y,1/2+x,-z 31 1/2-x,1/2+y,1/2-z 32 1/2-y,1/2-x,1/2-z _chemical_formula_sum 'Nb1 Te4' _chemical_formula_weight 603.3 _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' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. ; loop_ _atom_type_symbol Te Nb 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 Te Te 16 1 0.23599(9) 0.09193(8) 0 ? Uani Nb Nb 4 1 0 0 0.25 ? 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 Te Te .0160(3) .0081(2) .0092(2) -.00466(17) 0 0 Nb Nb .0050(3) .0050(3) .068(2) 0 0 0 _reflns_number_gt 923 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_all 0.065 data_NbTe_MOD _cell_length_a 9.191(3) _cell_length_b 9.191(3) _cell_length_c 6.837(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 577.6(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.936 _exptl_absorpt_coefficient_mu 21.726 _cell_measurement_temperature 293 _space_group_crystal_system tetragonal _space_group_ssg_name_WJJ 'W:P 4/m c c:1 -1 1 1 OS: 1/4 1/4 0 0' _space_group_ssg_name X4/mcc(00\g)0000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1,x3,x4 3 -x1,x2,1/2+x3,x4 4 -x1,-x2,x3,x4 5 -x2,-x1,1/2+x3,x4 6 x2,-x1,x3,x4 7 x1,-x2,1/2+x3,x4 8 x2,x1,1/2+x3,x4 9 -x1,-x2,-x3,-x4 10 x2,-x1,-x3,-x4 11 x1,-x2,1/2-x3,-x4 12 x1,x2,-x3,-x4 13 x2,x1,1/2-x3,-x4 14 -x2,x1,-x3,-x4 15 -x1,x2,1/2-x3,-x4 16 -x2,-x1,1/2-x3,-x4 17 1/2+x1,1/2+x2,x3,1/2+x4 18 1/2-x2,1/2+x1,x3,1/2+x4 19 1/2-x1,1/2+x2,1/2+x3,1/2+x4 20 1/2-x1,1/2-x2,x3,1/2+x4 21 1/2-x2,1/2-x1,1/2+x3,1/2+x4 22 1/2+x2,1/2-x1,x3,1/2+x4 23 1/2+x1,1/2-x2,1/2+x3,1/2+x4 24 1/2+x2,1/2+x1,1/2+x3,1/2+x4 25 1/2-x1,1/2-x2,-x3,1/2-x4 26 1/2+x2,1/2-x1,-x3,1/2-x4 27 1/2+x1,1/2-x2,1/2-x3,1/2-x4 28 1/2+x1,1/2+x2,-x3,1/2-x4 29 1/2+x2,1/2+x1,1/2-x3,1/2-x4 30 1/2-x2,1/2+x1,-x3,1/2-x4 31 1/2-x1,1/2+x2,1/2-x3,1/2-x4 32 1/2-x2,1/2-x1,1/2-x3,1/2-x4 _space_group_name_H-M_alt C4/mcc 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 17 1/2+x,1/2+y,z 18 1/2-y,1/2+x,z 19 1/2-x,1/2+y,1/2+z 20 1/2-x,1/2-y,z 21 1/2-y,1/2-x,1/2+z 22 1/2+y,1/2-x,z 23 1/2+x,1/2-y,1/2+z 24 1/2+y,1/2+x,1/2+z 25 1/2-x,1/2-y,-z 26 1/2+y,1/2-x,-z 27 1/2+x,1/2-y,1/2-z 28 1/2+x,1/2+y,-z 29 1/2+y,1/2+x,1/2-z 30 1/2-y,1/2+x,-z 31 1/2-x,1/2+y,1/2-z 32 1/2-y,1/2-x,1/2-z _chemical_formula_structural 'Nb Te4' _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 2 _exptl_special_details ? _refine_special_details ; WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. Fourier term Nb z 1: sign probably incorrect in the paper (table 8) ; loop_ _atom_type_symbol Te Nb 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 Te Te 16 1 0.23589(4) 0.09195(4) 0 ? Uani Nb Nb 4 1 0 0 0.25 ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-order harmonics.' _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.691 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 0.691 2 0 0 1.382 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 Nbz1 Nb z 1 Nbz2 Nb z 2 Tex1 Te x 1 Tex2 Te x 2 Tey1 Te y 1 Tey2 Te y 2 Tez1 Te z 1 Tez2 Te z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nbz1 0 -0.03899(22) Nbz2 0 0.01640(24) Tex1 0.01389(5) 0 Tex2 -0.00386(6) 0 Tey1 -0.00669(5) 0 Tey2 -0.00103(6) 0 Tez1 0 -0.00637(8) Tez2 0 -0.00236(7) 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 Te Te .00822(13) .00800(13) .00966(9) -.00034(9) 0 0 Nb Nb .00805(17) .00805(17) .0110(3) 0 0 0 _reflns_number_gt 3894 _refine_ls_R_factor_gt 0.106 _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' 0.102 Sat2 '2nd-order satellites' 0.319