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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_Ni2_76 loop_ _publ_author_name 'Schutte, W.J.' 'de Boer, J.L.' _publ_section_title 'Determination of the incommensurately modulated structure of Ni~3+-x~Te~2~' _journal_name_full 'Acta Cryst. B' _journal_volume 49 _journal_year 1993 _journal_page_first 392 _journal_page_last 398 _journal_paper_doi https://doi.org/10.1107/S0108768192005858 _cell_length_a 3.761(1) _cell_length_b 3.796(1) _cell_length_c 6.084(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 86.86(7) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 7.973 _exptl_absorpt_coefficient_mu 31.008 _cell_measurement_temperature 293 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:P m m n:-1 1 s' _space_group_ssg_name Pmmn(\a00)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,-x2,x3,x4 3 1/2+x1,1/2+x2,-x3,1/2+x4 4 1/2+x1,1/2-x2,-x3,1/2+x4 5 1/2-x1,1/2-x2,-x3,1/2-x4 6 1/2-x1,1/2+x2,-x3,1/2-x4 7 -x1,-x2,x3,-x4 8 -x1,x2,x3,-x4 _space_group_name_H-M_alt 'P m m n' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,-y,z 3 1/2+x,1/2+y,-z 4 1/2+x,1/2-y,-z 5 1/2-x,1/2-y,-z 6 1/2-x,1/2+y,-z 7 -x,-y,z 8 -x,y,z _chemical_formula_sum 'Ni2.76 Te2' _chemical_formula_weight 417.2 _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. ; loop_ _atom_type_symbol Ni 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 Ni1 Ni 2 1 0 0 -0.0005(1) ? Uani Ni2 Ni 2 0.379(3) 0 0.5 0.295(3) ? Uani Te Te 2 1 0 0.5 0.71505(6) ? Uani _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonics. Occupational 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 0.378(1) 0 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 0.378 0 0 2 0.756 0 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 Ni1x1 Ni1 x 1 Ni1x2 Ni1 x 2 Ni1z1 Ni1 z 1 Ni1z2 Ni1 z 2 Ni2x1 Ni2 x 1 Ni2x2 Ni2 x 2 Ni2z1 Ni2 z 1 Ni2z2 Ni2 z 2 Tex1 Te x 1 Tex2 Te x 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 Ni1x1 0 0.0004(3) Ni1x2 0 -0.0019(6) Ni1z1 -0.0091(2) 0 Ni1z2 -0.0024(3) 0 Ni2x1 0 0.002(3) Ni2x2 0 -0.010(3) Ni2z1 0.000(5) 0 Ni2z2 0.001(3) 0 Tex1 0 -0.0035(2) Tex2 0 -0.0037(2) Tez1 -0.00268(9) 0 Tez2 0.0012(1) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ni2o1 Ni2 1 Ni2o2 Ni2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ni2o1 0.491(4) 0 Ni2o2 0.134(4) 0 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 Ni1 Ni .01182(7) .0120(3) .01181(19) 0 0 0 Ni2 Ni .0113(6) .0111(5) .0099(6) 0 0 0 Te Te .00996(14) .01073(15) .00934(13) 0 0 0 _reflns_number_gt 1311 _refine_ls_R_factor_gt 0.048 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 428 0.030 Sat1 '1st-order satellites' 611 0.081 Sat2 '2nd-order satellites' 271 0.222