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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_AuTe2 loop_ _publ_author_name 'Schutte, W.J.' 'de Boer, J.L.' _publ_section_title ;Valence fluctuations in the incommensurately modulated structure of Calaverite AuTe~2~ ; _journal_name_full 'Acta Cryst. B' _journal_volume 44 _journal_year 1988 _journal_page_first 486 _journal_page_last 494 _journal_paper_doi https://doi.org/10.1107/S0108768188007001 data_AuTe2_REFRNCE _chemical_formula_sum 'Ag0.14 Au0.86 Te2' _chemical_formula_weight 439.7 _chemical_name_common ? _chemical_name_mineral Calaverite _diffrn_ambient_temperature 100.0 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _exptl_crystal_type_of_structure cryst _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. ; _cell_length_a 7.182(1) _cell_length_b 4.402(1) _cell_length_c 5.056(1) _cell_angle_alpha 90.0 _cell_angle_beta 89.99(2) _cell_angle_gamma 90.0 _cell_volume 159.85(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0 _exptl_crystal_density_diffrn 9.132 _exptl_absorpt_coefficient_mu 58.026 _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' _reflns_number_gt 707 _refine_ls_R_factor_gt 0.087 _refine_ls_wR_factor_all ? loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_type_symbol Au Ag 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 Au Au 2 0.86(4) 0.0 0.0 0.0 ? Uani Ag Ag 2 0.14(4) 0.0 0.0 0.0 ? Uani Te Te 4 1.0 0.689(2) 0.0 0.2888(3) ? 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 Au Au 0.0037(3) 0.0066(4) 0.0048(4) 0.0 0.00092(18) 0.0 Ag Ag 0.0037(3) 0.0066(4) 0.0048(4) 0.0 0.00092(18) 0.0 Te Te 0.0042(5) 0.105(3) 0.0056(6) 0.0 0.0013(4) 0.0 data_AuTe_MOD _chemical_formula_sum 'Ag0.086 Au0.914 Te2' _chemical_formula_weight 444.5 _chemical_name_common ? _chemical_name_mineral Calaverite _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 100.0 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 3 _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. ; _cell_length_a 7.182(1) _cell_length_b 4.402(1) _cell_length_c 5.056(1) _cell_angle_alpha 90.0 _cell_angle_beta 89.99(2) _cell_angle_gamma 90.0 _cell_volume 159.85(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 9.232 _exptl_absorpt_coefficient_mu 60.171 _cell_measurement_temperature 100.0 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'P:C 2/m:-1 s' _space_group_ssg_name C2/m(\a0\g)0s _space_group_name_H-M_alt 'C 2/m' _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 3rd-order harmonics. Occupational modulation:Fourier series. 2nd-order harmonics. ; _refine_ls_F_calc_details 'Gaussian integration' _reflns_number_gt 2002 _refine_ls_R_factor_gt 0.043 _refine_ls_wR_factor_all ? 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 loop_ _atom_type_symbol Au Ag 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 Au Au 2 0.914(4) 0.0 0.0 0.0 ? Uani Ag Ag 2 0.086(4) 0.0 0.0 0.0 ? Uani Te Te 4 1.0 0.68891(5) 0.0 0.28839(7) ? Uani loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.4078(15) 0.0 0.4483(6) 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 -0.4078 0.0 0.4483 2 -0.8156 0.0 0.8966 3 -1.2234 0.0 1.3449 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 Aux2 Au x 2 Auy1 Au y 1 Auy3 Au y 3 Auz2 Au z 2 Agx2 Ag x 2 Agy1 Ag y 1 Agy3 Ag y 3 Agz2 Ag z 2 Tex2 Te x 2 Tey1 Te y 1 Tey3 Te y 3 Tez2 Te z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Aux2 0.0 -0.0001(1) Auy1 0.0104(1) 0.0 Auy3 -0.0051(2) 0.0 Auz2 0.0 -0.0017(1) Agx2 0.0 -0.0001(1) Agy1 0.0104(1) 0.0 Agy3 -0.0051(2) 0.0 Agz2 0.0 -0.0017(1) Tex2 0.001(1) 0.0012(1) Tey1 -0.0024(2) 0.0821(1) Tey3 0.0065(2) 0.0016(2) Tez2 0.0039(1) 0.006(1) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Auo2 Au 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Auo2 -0.089(4) 0.0 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 Au Au 0.00381(10) 0.0054(10) 0.005(10) 0.0 0.00098(7) 0.0 Ag Ag 0.00381(10) 0.0054(10) 0.005(10) 0.0 0.00098(7) 0.0 Te Te 0.00457(13) 0.0041(2) 0.00492(13) 0.0 0.00072(9) 0.0 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 707 0.028 Sat1 '1st-order satellites' 551 0.041 Sat2 '2nd-order satellites' 492 0.07 Sat3 '3rd-order satellites' 252 0.191