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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_La1_16 loop_ _publ_author_name 'Leligny, H' 'Labbe, Ph.' 'Ledesert, M.' 'Raveau, B.' 'Valdez, C.' 'McCarrol, W.H.' _publ_section_title ;La~1.16~Mo~8~O~16~:a Hollandite-related compound with an incommensurate modulated structure ; _journal_name_full 'Acta Cryst. B' _journal_volume 48 _journal_year 1992 _journal_page_first 134 _journal_page_last 144 _journal_paper_doi https://doi.org/10.1107/S0108768191013101 _cell_length_a 9.983(1) _cell_length_b 9.983(1) _cell_length_c 2.8890(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 287.92(6) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 6.8300 _exptl_absorpt_coefficient_mu 12.706 _cell_measurement_temperature 294 _space_group_crystal_system tetragonal _space_group_ssg_name_WJJ 'P:I 4:1' _space_group_ssg_name I4(00\g)0 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,x3,x4 4 x2,-x1,x3,x4 5 1/2+x1,1/2+x2,1/2+x3,x4 6 1/2-x2,1/2+x1,1/2+x3,x4 7 1/2-x1,1/2-x2,1/2+x3,x4 8 1/2+x2,1/2-x1,1/2+x3,x4 _space_group_name_H-M_alt 'I 4' _chemical_formula_sum 'La1.16 Mo8 O16' _chemical_formula_weight 1184.6 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 294 _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 ; Atomic occupancies constrained with penalty functions. 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 La Mo O 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 La La 2 0.5800(50) 0 0 0 ? Uani Mo Mo 8 1 0.3188(1) 0.1614(1) 0.0346(33) ? Uani O1 O 8 1 0.3282(10) 0.3681(10) 0.0364(60) ? Uani O2 O 8 1 0.0399(8) 0.3313(8) 0.0289(55) ? 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 0 0.608(1) 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 0.608 2 0 0 1.216 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 Laz1 La z 1 Laz2 La z 2 Mox1 Mo x 1 Mox2 Mo x 2 Moy1 Mo y 1 Moy2 Mo y 2 Moz1 Mo z 1 Moz2 Mo z 2 O1x1 O1 x 1 O1x2 O1 x 2 O1y1 O1 y 1 O1y2 O1 y 2 O1z1 O1 z 1 O1z2 O1 z 2 O2x1 O2 x 1 O2x2 O2 x 2 O2y1 O2 y 1 O2y2 O2 y 2 O2z1 O2 z 1 O2z2 O2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Laz1 0 -0.1576(14) Laz2 -0.0282(29) 0.0053(33) Mox1 0.0023(0) 0.0018(2) Mox2 0.0010(4) 0.0056(1) Moy1 -0.0090(0) -0.0010(4) Moy2 0.0033(2) -0.0029(3) Moz1 0.0187(21) 0.0485(7) Moz2 0.0122(40) 0.0388(14) O1x1 -0.0121(8) 0.0090(14) O1x2 0.0010(19) 0.0026(15) O1y1 -0.0083(9) 0.0114(13) O1y2 0.0057(19) 0.0001(15) O1z1 -0.0072(81) 0.0018(39) O1z2 -0.0246(67) 0.0013(104) O2x1 0.0057(4) -0.0021(10) O2x2 0.0023(11) 0.0076(7) O2y1 -0.0038(4) -0.0007(12) O2y2 0.0032(9) -0.0007(12) O2z1 -0.0130(53) 0.0026(25) O2z2 -0.0174(64) 0.0017(40) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Lao1 La 1 Lao2 La 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Lao1 0.5414(44) -0.0938(159) Lao2 -0.0841(52) 0.0358(96) loop_ _atom_site_phason_atom_site_label _atom_site_phason_formula _atom_site_phason_coeff La Ovr 0.1440(42) Mo Ovr 0.3313(46) O1 Ovr 0.3539(452) O2 Ovr 0.0149(383) 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 La La 0.007573 0.007573 0.0078(6) 0 0 0 Mo Mo 0.004039 0.004544 0.0007(2) -0.000505 -0.0016(3) 0.0013(3) O1 O 0.0050(10) 0.0045(10) 0.0072(18) -0.0015(5) 0.006(2) 0.001(2) O2 O 0.0015(5) 0.0086(5) 0.0065(16) -0.0010(5) -0.005(2) -0.003(2) _reflns_number_gt 1145 _refine_ls_R_factor_gt 0.041 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 477 0.030 Sat1 '1st-order satellites' 523 0.050 Sat2 '2nd-order satellites' 145 0.133