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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_LaMo loop_ _publ_author_name 'Leligny, H.' 'Labbe, P.' 'Ledesert, M.' 'Hervieu, M.' 'Raveau, B.' _publ_section_title 'The modulated structure of LaMo~8~O~14~' _journal_name_full 'Acta Cryst. B' _journal_volume 49 _journal_year 1993 _journal_page_first 444 _journal_page_last 454 _journal_paper_doi https://doi.org/10.1107/S0108768192010413 _cell_length_a 11.129(1) _cell_length_b 10.000(1) _cell_length_c 9.218(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1025.87(18) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 7.3166 _exptl_absorpt_coefficient_mu 13.59 _cell_measurement_temperature 294 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:C 2 c a:-1 -1 1' _space_group_ssg_name C2ce(0\b0)000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,1/2+x2,1/2-x3,x4 3 x1,-x2,-x3,-x4 4 x1,1/2-x2,1/2+x3,-x4 5 1/2+x1,1/2+x2,x3,x4 6 1/2+x1,x2,1/2-x3,x4 7 1/2+x1,1/2-x2,-x3,-x4 8 1/2+x1,-x2,1/2+x3,-x4 _space_group_name_H-M_alt 'C 2 c a' _chemical_formula_sum 'La1 Mo8 O14' _chemical_formula_weight 1130.4 _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 1 _exptl_special_details ? _refine_special_details ; Commensurate structure refined within the superspace formalism. 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. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; 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 La1 La 4 0.8425(31) 0.0198(1) 0 0 ? Uani La2 La 4 0.1450(22) -0.0216(17) 0 0 0.0006(1) Uiso Mo1 Mo 8 1 -0.1231(0) 0.0778(0) 0.3795(0) ? Uani Mo2 Mo 8 1 0.1218(0) 0.0828(0) 0.3768(0) ? Uani Mo3 Mo 8 1 0 -0.1598(0) 0.3796(0) ? Uani Mo4 Mo 8 0.7876(34) 0.2307(1) -0.1629(1) 0.3759(0) ? Uani Mo5 Mo 8 0.2244(24) -0.2259(4) -0.1608(4) 0.3835(3) 0.0008(1) Uiso O1 O 4 1 0.2623(7) 0 0.5 0.0043(6) Uiso O2 O 8 1 -0.0032(6) -0.1590(5) -0.2362(5) 0.0060(5) Uiso O3 O 8 1 -0.1270(6) -0.0786(5) 0.2432(6) 0.0075(5) Uiso O4 O 8 1 0.1158(5) -0.0761(5) 0.2353(5) 0.0061(5) Uiso O5 O 8 1 -0.2557(4) 0.1718(5) 0.2567(6) 0.0058(5) Uiso O6 O 8 1 0.1149(5) 0.2609(6) 0.4893(6) 0.0068(5) Uiso O7 O 8 1 -0.1264(5) 0.2507(7) 0.4906(7) 0.0080(5) Uiso O8 O 4 1 -0.2548(7) 0 0.5 0.007(3) Uiso _refine_ls_mod_func_description ; Displacive modulation:Fourier series. 1st-order harmonics. Occupational modulation:Fourier series. 1st-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 0.333333 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 0.333333 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 La1x1 La1 x 1 La1y1 La1 y 1 La1z1 La1 z 1 La2x1 La2 x 1 La2y1 La2 y 1 La2z1 La2 z 1 Mo1x1 Mo1 x 1 Mo1y1 Mo1 y 1 Mo1z1 Mo1 z 1 Mo2x1 Mo2 x 1 Mo2y1 Mo2 y 1 Mo2z1 Mo2 z 1 Mo3x1 Mo3 x 1 Mo3y1 Mo3 y 1 Mo3z1 Mo3 z 1 Mo4x1 Mo4 x 1 Mo4y1 Mo4 y 1 Mo4z1 Mo4 z 1 Mo5x1 Mo5 x 1 Mo5y1 Mo5 y 1 Mo5z1 Mo5 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O6x1 O6 x 1 O6y1 O6 y 1 O6z1 O6 z 1 O7x1 O7 x 1 O7y1 O7 y 1 O7z1 O7 z 1 O8x1 O8 x 1 O8y1 O8 y 1 O8z1 O8 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin La1x1 0.0012(0) 0 La1y1 0 0.0015(1) La1z1 0 0.0004(1) La2x1 -0.0114(33) 0 La2y1 0 -0.0021(3) La2z1 0 0.0022(4) Mo1x1 -0.0020(0) -0.0002(0) Mo1y1 -0.0025(0) 0.0016(1) Mo1z1 0.0010(0) 0.0007(1) Mo2x1 -0.0023(0) -0.0003(0) Mo2y1 0.0026(0) -0.0008(1) Mo2z1 -0.0008(1) -0.0005(1) Mo3x1 -0.0022(0) -0.0016(0) Mo3y1 0.0008(1) 0.0011(1) Mo3z1 0.0000(1) -0.0006(1) Mo4x1 0.0000(1) -0.0008(1) Mo4y1 0.0002(1) 0.0018(1) Mo4z1 0.0016(1) 0.0006(1) Mo5x1 0.0006(7) -0.0013(4) Mo5y1 0.0037(8) -0.0023(4) Mo5z1 0.0103(6) -0.0016(4) O1x1 0.0014(10) 0 O1y1 0 -0.0054(12) O1z1 0 0.0007(14) O2x1 -0.0036(3) 0.0001(3) O2y1 -0.0022(11) -0.0013(11) O2z1 -0.0007(9) 0.0022(11) O3x1 -0.0037(4) -0.0014(5) O3y1 -0.0013(7) 0.0005(8) O3z1 0.0017(7) -0.0001(7) O4x1 -0.0035(4) -0.0020(5) O4y1 0.0000(6) -0.0001(7) O4z1 -0.0021(6) -0.0018(7) O5x1 -0.0047(4) -0.0005(4) O5y1 -0.0009(8) -0.0011(10) O5z1 0.0045(5) -0.0004(5) O6x1 -0.0047(4) 0.0011(5) O6y1 0.0027(6) -0.0004(6) O6z1 0.0010(7) -0.0014(7) O7x1 -0.0036(4) -0.0007(5) O7y1 -0.0040(7) -0.0001(6) O7z1 0.0004(8) -0.0014(8) O8x1 0.0014(12) 0 O8y1 0 -0.0038(14) O8z1 0 -0.0021(17) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id La1o1 La1 1 La2o1 La2 1 Mo4o1 Mo4 1 Mo5o1 Mo5 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin La1o1 0.1469(15) 0 La2o1 -0.1469(15) 0 Mo4o1 0.1794(16) 0.398(12) Mo5o1 -0.1794(16) -0.398(12) 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 La1 La 0.010667 0.009119 0.005596 0 0 -0.000467 Mo1 Mo 0.003137 0.005573 0.002583 0.001691 -0.001039 0 Mo2 Mo 0.00502 0.005573 0.002583 -0.002255 0.00052 0.000467 Mo3 Mo 0.006275 0.002533 0.002152 -0.000564 -0.001039 0 Mo4 Mo 0.005647 0.006079 0.003444 -0.000564 -0.00052 -0.000467 _reflns_number_gt 3347 _refine_ls_R_factor_gt 0.051 _refine_ls_wR_factor_all 0.070 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 1845 0.038 0.054 Sat1 '1st-order satellites' 1502 0.090 0.110