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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_NiTa loop_ _publ_author_name 'Spijkerman, A.' 'Meetsma, A.' 'de Boer, J.L.' 'Gao, Y.' 'van Smaalen, S.' _publ_section_title ;Modulated structure of NiTa~2~Se~7~ in its incommensurate charge-density-wave state at 16 K ; _journal_name_full 'Phys. Rev. B' _journal_volume 52 _journal_year 1995 _journal_page_first 3892 _journal_page_last 3899 _journal_paper_doi https://doi.org/10.1103/PhysRevB.52.3892 _cell_length_a 13.873(16) _cell_length_b 3.490(6) _cell_length_c 18.624(22) _cell_angle_alpha 90 _cell_angle_beta 109.003(5) _cell_angle_gamma 90 _cell_volume 853(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 7.580 _exptl_absorpt_coefficient_mu 57.586 _cell_measurement_temperature 16 _space_group_crystal_system monoclinic _space_group_ssg_name_IT 'C 2/m (0 \b 0) s -1' _space_group_ssg_name C2/m(0\b0)s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2+x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2-x1,1/2+x2,-x3,1/2+x4 7 1/2-x1,1/2-x2,-x3,-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _space_group_name_H-M_alt 'C 1 2/m 1' _chemical_formula_sum 'Ni1 Se7 Ta2' _chemical_formula_weight 973.3 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 16 _diffrn_ambient_pressure ? _diffrn_radiation_type 'X-ray 1.3\%A' _diffrn_source 'Synchrotron at brookhaven' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Only main reflections and 1st-order satellites were used in the refinement. WARNING: The published displacement parameters have been converted to relative units. 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 Ta Ni Se 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 Ta1 Ta 4 1 0.1503(2) 0 0.3988(2) ? Uani Ta2 Ta 4 1 0.2291(2) 0 0.0898(2) ? Uani Ni Ni 4 1 0.1905(5) 0.5 0.2097(4) ? Uani Se1 Se 4 1 0.3663(6) 0 0.0125(4) ? Uani Se2 Se 4 1 0.0602(4) 0.5 0.2945(3) ? Uani Se3 Se 4 1 0.0820(5) 0 0.1365(3) ? Uani Se4 Se 4 1 0.3450(5) 0.5 0.1742(4) ? Uani Se5 Se 4 1 0.0184(5) 0.5 0.4172(3) ? Uani Se6 Se 4 1 0.3008(5) 0.5 0.4461(3) ? Uani Se7 Se 4 1 0.2584(5) 0 0.3002(3) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details ? loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.483 0 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 0.483 0 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 Ta1x1 Ta1 x 1 Ta1y1 Ta1 y 1 Ta1z1 Ta1 z 1 Ta2x1 Ta2 x 1 Ta2y1 Ta2 y 1 Ta2z1 Ta2 z 1 Nix1 Ni x 1 Niy1 Ni y 1 Niz1 Ni z 1 Se1x1 Se1 x 1 Se1y1 Se1 y 1 Se1z1 Se1 z 1 Se2x1 Se2 x 1 Se2y1 Se2 y 1 Se2z1 Se2 z 1 Se3x1 Se3 x 1 Se3y1 Se3 y 1 Se3z1 Se3 z 1 Se4x1 Se4 x 1 Se4y1 Se4 y 1 Se4z1 Se4 z 1 Se5x1 Se5 x 1 Se5y1 Se5 y 1 Se5z1 Se5 z 1 Se6x1 Se6 x 1 Se6y1 Se6 y 1 Se6z1 Se6 z 1 Se7x1 Se7 x 1 Se7y1 Se7 y 1 Se7z1 Se7 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ta1x1 0 -0.0001(1) Ta1y1 0.0080(3) 0 Ta1z1 0 -0.0002(1) Ta2x1 0 -0.0017(1) Ta2y1 -0.006(3) 0 Ta2z1 0 -0.0012(1) Nix1 0 -0.0038(4) Niy1 -0.0020(9) 0 Niz1 0 0.0032(3) Se1x1 0 0.0005(2) Se1y1 0.0037(9) 0 Se1z1 0 -0.0001(2) Se2x1 0 0.0077(4) Se2y1 -0.0011(9) 0 Se2z1 0 -0.0040(2) Se3x1 0 -0.0002(3) Se3y1 -0.0092(9) 0 Se3z1 0 -0.0001(2) Se4x1 0 -0.0035(3) Se4y1 0.0040(9) 0 Se4z1 0 0.0016(2) Se5x1 0 0.0017(3) Se5y1 0.0006(9) 0 Se5z1 0 0.0015(2) Se6x1 0 0.0014(3) Se6y1 0.0009(9) 0 Se6z1 0 0.0002(2) Se7x1 0 0.0004(3) Se7y1 -0.0132(9) 0 Se7z1 0 0.0004(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 Ta1 Ta 0.014(4) -0.014(4) 0.033(4) 0 0.007(2) 0 Ta2 Ta 0.008(4) -0.011(4) 0.033(3) 0 0.006(2) 0 Ni Ni 0.010(7) -0.012(6) 0.028(6) 0 0.000(4) 0 Se1 Se 0.005(6) -0.004(5) 0.030(5) 0 0.005(4) 0 Se2 Se -0.010(5) 0.005(5) 0.024(5) 0 0.003(3) 0 Se3 Se 0.022(6) -0.012(6) 0.035(6) 0 0.007(4) 0 Se4 Se 0.023(6) -0.008(5) 0.033(5) 0 0.007(4) 0 Se5 Se 0.021(7) -0.009(5) 0.032(5) 0 0.005(4) 0 Se6 Se 0.015(7) 0.001(6) 0.026(5) 0 0.001(4) 0 Se7 Se 0.036(7) -0.012(5) 0.042(5) 0 0.013(4) 0 _reflns_number_gt 515 _refine_ls_R_factor_gt 0.092 _refine_ls_wR_factor_all 0.141 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 186 0.086 0.109 Sat1 '1st-order satellites' 329 0.145 0.190