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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_I loop_ _publ_author_name _publ_author_address 'Morozov, Vladimir A.' ;Chemistry Department Moscow State University 119991 Moscow Russia ; 'Arakcheeva, Alla' ;Laboratoire de Crystallographie Ecole Polytechnique Federale de Lausanne BSP CH-1015 Lausanne Switzerland Phase Solutions Ltd. CH-1012 Lausanne Switzerland ; 'Redkin, Boris S.' ;Institute of Solid State Physics 142452 Chernogolovka Russia ; 'Sinitsyn, Vitaliy V.' ;Institute of Solid State Physics 142452 Chernogolovka Russia ; 'Khasanov, Salavat S.' ;Institute of Solid State Physics 142452 Chernogolovka Russia ; 'Kudrenko, Elena V.' ;Institute of Solid State Physics 142452 Chernogolovka Russia ; 'Raskina, Maria V.' ;Chemistry Department Moscow State University 119991 Moscow Russia ; 'Lebedev, Oleg I.' ;Laboratoire CRISMAT UMR 6508 CNRS ENSICAEN 6bd Marechal Juin 14050 Caen France ; 'Van Tendeloo, Gustaaf' ;EMAT University of Antwerp Groenenborgerlaan 171 B-2020 Antwerp Belgium ; _publ_section_title ;Na~2/7~Gd~4/7~MoO~4~: a Modulated Scheelite-Type Structure and Conductivity Properties ; _journal_name_full 'Inorganic Chemistry' _journal_volume 51 _journal_page_first 5313 _journal_page_last 5324 _journal_year 2012 _journal_paper_doi https://doi.org/10.1021/ic300221m _publ_contact_author_name 'Morozov, Vladimir A.' _publ_contact_author_address ;Lomonosov Moscow State University, Lenin Hills, Chemistry Department, Moscow, Russia, 119992 ; _publ_contact_author_email morozov111vla@mail.ru _publ_contact_author_fax +7-495-9393316 _publ_contact_author_phone +7-495-9393687 _audit_creation_method 'Jana2006 Version : 23/10/2010' _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. # use this reference if Diamond ver. 2 was used for visualization Brandenburg, K. (1999). DIAMOND. Version. 2.1c. Crystal Impact GbR, Bonn, Germany. ; _chemical_name_systematic 'sodium gadolinium molybdenum oxide' _chemical_name_common Na0.286Gd0.571MoO4 _chemical_formula_moiety '(Na1+)0.286,(Gd3+)0.571,(MoO4 2-)1' _chemical_formula_structural Na0.286Gd0.571MoO4 _chemical_formula_analytical Na0.286Gd0.571MoO4 _chemical_formula_iupac Na0.286Gd0.571MoO4 _chemical_formula_sum 'Gd0.571 Mo1 Na0.286 O4' _chemical_formula_weight 256.4 _space_group_crystal_system tetragonal _space_group_ssg_name 'I -4(\a\-b0,\b\a0)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1+1/2,-x2+1/2,x3+1/2,-x4,-x5 3 x2,-x1,-x3,x5,-x4 4 -x2+1/2,x1+1/2,-x3+1/2,-x5,x4 5 x1+1/2,x2+1/2,x3+1/2,x4,x5 6 -x1,-x2,x3,-x4,-x5 7 x2+1/2,-x1+1/2,-x3+1/2,x5,-x4 8 -x2,x1,-x3,-x5,x4 _cell_length_a 5.2127(2) _cell_length_b 5.2127(2) _cell_length_c 11.4523(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 311.18(3) _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.5644 0.7976 0 2 -0.7976 0.5644 0 _cell_formula_units_Z 4 _cell_measurement_reflns_used 19203 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 40.19 _cell_measurement_temperature 293(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.4705 _exptl_crystal_F_000 455 _exptl_absorpt_coefficient_mu 15.986 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.0401 _exptl_absorpt_correction_T_max 0.0859 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini' _diffrn_detector_area_resol_mean 10.4752 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 234208 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 40.29 _diffrn_reflns_theta_full 40.29 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_av_unetI/netI 0.0055 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_index_m_2_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 8829 _reflns_number_gt 5643 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_gt 0.0473 _refine_ls_R_factor_all 0.0538 _refine_ls_wR_factor_ref 0.0489 _refine_ls_goodness_of_fit_ref 2.02 _refine_ls_goodness_of_fit_gt 2.46 _refine_ls_number_reflns 8829 _refine_ls_number_parameters 250 _refine_ls_number_constraints 43 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0284 _refine_ls_shift/su_mean 0.0029 _refine_diff_density_max 3.61 _refine_diff_density_min -1.4 _refine_ls_extinction_method 'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 940(20) _refine_ls_abs_structure_details '4252 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.505(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na 0.036 0.025 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Gd -0.165 3.904 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mo -1.683 0.686 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0 0 0 Uani 0.01201(6) 2 1 d ? ? ? Mo2 Mo 0.5 0 0.25 Uani 0.01214(6) 2 1 d ? ? ? Na1 Na 0 0.5 0.25 Uani 0.01127(7) 2 0.1085(13) d ? ? ? Na2 Na 1 0 0.5 Uani 0.00695(6) 2 0.4629 d ? ? ? Gd1 Gd 0 0.5 0.25 Uani 0.01127(7) 2 0.6305(4) d ? ? ? Gd2 Gd 1 0 0.5 Uani 0.00695(6) 2 0.5124(4) d ? ? ? O1 O 0.24264(15) 0.1497(15) 0.91602(9) Uani 0.0217(2) 8 1 d ? ? ? O2 O 0.65083(14) -0.24337(15) 1.16655(8) Uani 0.0209(2) 8 1 d ? ? ? 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 Mo1 Mo 0.0105(8) 0.0105(8) 0.01503(14) 0 0 0 Mo2 Mo 0.01081(7) 0.01081(7) 0.01478(13) 0 0 0 Na1 Na 0.01149(10) 0.01149(10) 0.01084(16) 0 0 0 Na2 Na 0.0072(10) 0.0072(10) 0.00646(13) 0 0 0 Gd1 Gd 0.01149(10) 0.01149(10) 0.01084(16) 0 0 0 Gd2 Gd 0.0072(10) 0.0072(10) 0.00646(13) 0 0 0 O1 O 0.0247(4) 0.0179(3) 0.0227(4) -0.0038(3) 0.0066(5) 0.0002(4) O2 O 0.0162(3) 0.0209(3) 0.0256(4) 0.0017(3) 0.0012(4) -0.0036(5) 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 0.5644 0.7976 0 2 -0.7976 0.5644 0 3 -1.362 -0.2332 0 4 -0.2332 1.362 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Na1o1 Na1 1 Na1o2 Na1 2 Na1o3 Na1 3 Na1o4 Na1 4 Na2o1 Na2 1 Na2o2 Na2 2 Na2o3 Na2 3 Na2o4 Na2 4 Gd1o1 Gd1 1 Gd1o2 Gd1 2 Gd1o3 Gd1 3 Gd1o4 Gd1 4 Gd2o1 Gd2 1 Gd2o2 Gd2 2 Gd2o3 Gd2 3 Gd2o4 Gd2 4 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Na1o1 0.0772 0 Na1o2 0.0772 0 Na1o3 0.0072 0 Na1o4 0.0072 0 Na2o1 0.2458 0 Na2o2 0.2458 0 Na2o3 0.0125 0 Na2o4 0.0125 0 Gd1o1 -0.2228(9) 0 Gd1o2 -0.2228(9) 0 Gd1o3 -0.0075(7) 0 Gd1o4 -0.0075(7) 0 Gd2o1 -0.2477(8) 0 Gd2o2 -0.2477(8) 0 Gd2o3 -0.0121(6) 0 Gd2o4 -0.0121(6) 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 Mo1x1 Mo1 x 1 Mo1y1 Mo1 y 1 Mo1z1 Mo1 z 1 Mo1x2 Mo1 x 2 Mo1y2 Mo1 y 2 Mo1z2 Mo1 z 2 Mo1x3 Mo1 x 3 Mo1y3 Mo1 y 3 Mo1z3 Mo1 z 3 Mo1x4 Mo1 x 4 Mo1y4 Mo1 y 4 Mo1z4 Mo1 z 4 Mo2x1 Mo2 x 1 Mo2y1 Mo2 y 1 Mo2z1 Mo2 z 1 Mo2x2 Mo2 x 2 Mo2y2 Mo2 y 2 Mo2z2 Mo2 z 2 Mo2x3 Mo2 x 3 Mo2y3 Mo2 y 3 Mo2z3 Mo2 z 3 Mo2x4 Mo2 x 4 Mo2y4 Mo2 y 4 Mo2z4 Mo2 z 4 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 Na1x3 Na1 x 3 Na1y3 Na1 y 3 Na1z3 Na1 z 3 Na1x4 Na1 x 4 Na1y4 Na1 y 4 Na1z4 Na1 z 4 Na2x1 Na2 x 1 Na2y1 Na2 y 1 Na2z1 Na2 z 1 Na2x2 Na2 x 2 Na2y2 Na2 y 2 Na2z2 Na2 z 2 Na2x3 Na2 x 3 Na2y3 Na2 y 3 Na2z3 Na2 z 3 Na2x4 Na2 x 4 Na2y4 Na2 y 4 Na2z4 Na2 z 4 Gd1x1 Gd1 x 1 Gd1y1 Gd1 y 1 Gd1z1 Gd1 z 1 Gd1x2 Gd1 x 2 Gd1y2 Gd1 y 2 Gd1z2 Gd1 z 2 Gd1x3 Gd1 x 3 Gd1y3 Gd1 y 3 Gd1z3 Gd1 z 3 Gd1x4 Gd1 x 4 Gd1y4 Gd1 y 4 Gd1z4 Gd1 z 4 Gd2x1 Gd2 x 1 Gd2y1 Gd2 y 1 Gd2z1 Gd2 z 1 Gd2x2 Gd2 x 2 Gd2y2 Gd2 y 2 Gd2z2 Gd2 z 2 Gd2x3 Gd2 x 3 Gd2y3 Gd2 y 3 Gd2z3 Gd2 z 3 Gd2x4 Gd2 x 4 Gd2y4 Gd2 y 4 Gd2z4 Gd2 z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Mo1x1 0 0.00392(13) Mo1y1 0 0.00549(13) Mo1z1 0.0004(11) 0 Mo1x2 0 -0.00549(13) Mo1y2 0 0.00392(13) Mo1z2 -0.0004(11) 0 Mo1x3 0 0.00003(5) Mo1y3 0 -0.00023(5) Mo1z3 -0.00059(3) 0 Mo1x4 0 -0.00023(5) Mo1y4 0 -0.00003(5) Mo1z4 0.00059(3) 0 Mo2x1 0 0.00563(12) Mo2y1 0 0.00639(13) Mo2z1 -0.00143(10) 0 Mo2x2 0 -0.00639(13) Mo2y2 0 0.00563(12) Mo2z2 0.00143(10) 0 Mo2x3 0 0.00063(7) Mo2y3 0 -0.00042(7) Mo2z3 0.00009(2) 0 Mo2x4 0 -0.00042(7) Mo2y4 0 -0.00063(7) Mo2z4 -0.00009(2) 0 Na1x1 0 -0.00552(12) Na1y1 0 -0.00404(12) Na1z1 -0.00054(10) 0 Na1x2 0 0.00404(12) Na1y2 0 -0.00552(12) Na1z2 0.00054(10) 0 Na1x3 0 0.0015(8) Na1y3 0 0.0003(7) Na1z3 -0.000162(19) 0 Na1x4 0 0.0003(7) Na1y4 0 -0.0015(8) Na1z4 0.000162(19) 0 Na2x1 0 -0.00411(13) Na2y1 0 -0.00309(13) Na2z1 0.00013(10) 0 Na2x2 0 0.00309(13) Na2y2 0 -0.00411(13) Na2z2 -0.00013(10) 0 Na2x3 0 0.00093(6) Na2y3 0 -0.00001(6) Na2z3 -0.00032(3) 0 Na2x4 0 -0.00001(6) Na2y4 0 -0.00093(6) Na2z4 0.00032(3) 0 Gd1x1 0 -0.00552(12) Gd1y1 0 -0.00404(12) Gd1z1 -0.00054(10) 0 Gd1x2 0 0.00404(12) Gd1y2 0 -0.00552(12) Gd1z2 0.00054(10) 0 Gd1x3 0 0.0015(8) Gd1y3 0 0.0003(7) Gd1z3 -0.000162(19) 0 Gd1x4 0 0.0003(7) Gd1y4 0 -0.0015(8) Gd1z4 0.000162(19) 0 Gd2x1 0 -0.00411(13) Gd2y1 0 -0.00309(13) Gd2z1 0.00013(10) 0 Gd2x2 0 0.00309(13) Gd2y2 0 -0.00411(13) Gd2z2 -0.00013(10) 0 Gd2x3 0 0.00093(6) Gd2y3 0 -0.00001(6) Gd2z3 -0.00032(3) 0 Gd2x4 0 -0.00001(6) Gd2y4 0 -0.00093(6) Gd2z4 0.00032(3) 0 O1x1 -0.0024(3) 0.0059(3) O1y1 0.0036(3) -0.002(2) O1z1 0.00433(16) 0.00385(15) O1x2 -0.0096(3) -0.0084(3) O1y2 -0.0016(3) 0.0061(3) O1z2 -0.00353(16) 0.00083(16) O1x3 0.0012(3) -0.0009(2) O1y3 -0.0004(2) 0.0004(2) O1z3 0.00057(11) 0.00025(11) O1x4 0.0006(2) -0.0005(2) O1y4 0(2) 0.0003(2) O1z4 0.00007(11) 0.00064(10) O2x1 -0.0015(3) 0.0054(3) O2y1 0.0088(3) 0.0076(3) O2z1 -0.0033(16) 0.00089(16) O2x2 0.0036(3) 0.0017(2) O2y2 0.0039(3) 0.0067(3) O2z2 0.00434(16) -0.0036(15) O2x3 0.0002(2) 0.0002(2) O2y3 -0.0011(2) -0.0006(2) O2z3 0.00036(11) -0.00048(11) O2x4 -0.0005(2) 0.0003(2) O2y4 -0.0015(2) 0.0007(2) O2z4 0.00046(11) 0.0003(11) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Mo1U111 Mo1 U11 1 Mo1U221 Mo1 U22 1 Mo1U331 Mo1 U33 1 Mo1U121 Mo1 U12 1 Mo1U131 Mo1 U13 1 Mo1U231 Mo1 U23 1 Mo1U112 Mo1 U11 2 Mo1U222 Mo1 U22 2 Mo1U332 Mo1 U33 2 Mo1U122 Mo1 U12 2 Mo1U132 Mo1 U13 2 Mo1U232 Mo1 U23 2 Mo1U113 Mo1 U11 3 Mo1U223 Mo1 U22 3 Mo1U333 Mo1 U33 3 Mo1U123 Mo1 U12 3 Mo1U133 Mo1 U13 3 Mo1U233 Mo1 U23 3 Mo1U114 Mo1 U11 4 Mo1U224 Mo1 U22 4 Mo1U334 Mo1 U33 4 Mo1U124 Mo1 U12 4 Mo1U134 Mo1 U13 4 Mo1U234 Mo1 U23 4 Mo2U111 Mo2 U11 1 Mo2U221 Mo2 U22 1 Mo2U331 Mo2 U33 1 Mo2U121 Mo2 U12 1 Mo2U131 Mo2 U13 1 Mo2U231 Mo2 U23 1 Mo2U112 Mo2 U11 2 Mo2U222 Mo2 U22 2 Mo2U332 Mo2 U33 2 Mo2U122 Mo2 U12 2 Mo2U132 Mo2 U13 2 Mo2U232 Mo2 U23 2 Mo2U113 Mo2 U11 3 Mo2U223 Mo2 U22 3 Mo2U333 Mo2 U33 3 Mo2U123 Mo2 U12 3 Mo2U133 Mo2 U13 3 Mo2U233 Mo2 U23 3 Mo2U114 Mo2 U11 4 Mo2U224 Mo2 U22 4 Mo2U334 Mo2 U33 4 Mo2U124 Mo2 U12 4 Mo2U134 Mo2 U13 4 Mo2U234 Mo2 U23 4 Na1U111 Na1 U11 1 Na1U221 Na1 U22 1 Na1U331 Na1 U33 1 Na1U121 Na1 U12 1 Na1U131 Na1 U13 1 Na1U231 Na1 U23 1 Na1U112 Na1 U11 2 Na1U222 Na1 U22 2 Na1U332 Na1 U33 2 Na1U122 Na1 U12 2 Na1U132 Na1 U13 2 Na1U232 Na1 U23 2 Na1U113 Na1 U11 3 Na1U223 Na1 U22 3 Na1U333 Na1 U33 3 Na1U123 Na1 U12 3 Na1U133 Na1 U13 3 Na1U233 Na1 U23 3 Na1U114 Na1 U11 4 Na1U224 Na1 U22 4 Na1U334 Na1 U33 4 Na1U124 Na1 U12 4 Na1U134 Na1 U13 4 Na1U234 Na1 U23 4 Na2U111 Na2 U11 1 Na2U221 Na2 U22 1 Na2U331 Na2 U33 1 Na2U121 Na2 U12 1 Na2U131 Na2 U13 1 Na2U231 Na2 U23 1 Na2U112 Na2 U11 2 Na2U222 Na2 U22 2 Na2U332 Na2 U33 2 Na2U122 Na2 U12 2 Na2U132 Na2 U13 2 Na2U232 Na2 U23 2 Na2U113 Na2 U11 3 Na2U223 Na2 U22 3 Na2U333 Na2 U33 3 Na2U123 Na2 U12 3 Na2U133 Na2 U13 3 Na2U233 Na2 U23 3 Na2U114 Na2 U11 4 Na2U224 Na2 U22 4 Na2U334 Na2 U33 4 Na2U124 Na2 U12 4 Na2U134 Na2 U13 4 Na2U234 Na2 U23 4 Gd1U111 Gd1 U11 1 Gd1U221 Gd1 U22 1 Gd1U331 Gd1 U33 1 Gd1U121 Gd1 U12 1 Gd1U131 Gd1 U13 1 Gd1U231 Gd1 U23 1 Gd1U112 Gd1 U11 2 Gd1U222 Gd1 U22 2 Gd1U332 Gd1 U33 2 Gd1U122 Gd1 U12 2 Gd1U132 Gd1 U13 2 Gd1U232 Gd1 U23 2 Gd1U113 Gd1 U11 3 Gd1U223 Gd1 U22 3 Gd1U333 Gd1 U33 3 Gd1U123 Gd1 U12 3 Gd1U133 Gd1 U13 3 Gd1U233 Gd1 U23 3 Gd1U114 Gd1 U11 4 Gd1U224 Gd1 U22 4 Gd1U334 Gd1 U33 4 Gd1U124 Gd1 U12 4 Gd1U134 Gd1 U13 4 Gd1U234 Gd1 U23 4 Gd2U111 Gd2 U11 1 Gd2U221 Gd2 U22 1 Gd2U331 Gd2 U33 1 Gd2U121 Gd2 U12 1 Gd2U131 Gd2 U13 1 Gd2U231 Gd2 U23 1 Gd2U112 Gd2 U11 2 Gd2U222 Gd2 U22 2 Gd2U332 Gd2 U33 2 Gd2U122 Gd2 U12 2 Gd2U132 Gd2 U13 2 Gd2U232 Gd2 U23 2 Gd2U113 Gd2 U11 3 Gd2U223 Gd2 U22 3 Gd2U333 Gd2 U33 3 Gd2U123 Gd2 U12 3 Gd2U133 Gd2 U13 3 Gd2U233 Gd2 U23 3 Gd2U114 Gd2 U11 4 Gd2U224 Gd2 U22 4 Gd2U334 Gd2 U33 4 Gd2U124 Gd2 U12 4 Gd2U134 Gd2 U13 4 Gd2U234 Gd2 U23 4 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 O2U114 O2 U11 4 O2U224 O2 U22 4 O2U334 O2 U33 4 O2U124 O2 U12 4 O2U134 O2 U13 4 O2U234 O2 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Mo1U111 -0.0003(2) 0 Mo1U221 -0.0011(2) 0 Mo1U331 -0.00184(11) 0 Mo1U121 -0.00056(14) 0 Mo1U131 0 0.00159(16) Mo1U231 0 -0.00082(18) Mo1U112 -0.0011(2) 0 Mo1U222 -0.0003(2) 0 Mo1U332 -0.00184(11) 0 Mo1U122 0.00056(14) 0 Mo1U132 0 -0.00082(18) Mo1U232 0 -0.00159(16) Mo1U113 -0.00087(8) 0 Mo1U223 -0.00133(8) 0 Mo1U333 -0.00166(12) 0 Mo1U123 0.00036(7) 0 Mo1U133 0 -0.00016(9) Mo1U233 0 0.00013(10) Mo1U114 -0.00133(8) 0 Mo1U224 -0.00087(8) 0 Mo1U334 -0.00166(12) 0 Mo1U124 -0.00036(7) 0 Mo1U134 0 -0.00013(10) Mo1U234 0 -0.00016(9) Mo2U111 -0.00043(16) 0 Mo2U221 -0.00039(18) 0 Mo2U331 0.00092(13) 0 Mo2U121 -0.00099(11) 0 Mo2U131 0 -0.00291(18) Mo2U231 0 -0.00043(18) Mo2U112 -0.00039(18) 0 Mo2U222 -0.00043(16) 0 Mo2U332 0.00092(13) 0 Mo2U122 0.00099(11) 0 Mo2U132 0 -0.00043(18) Mo2U232 0 0.00291(18) Mo2U113 0.00197(14) 0 Mo2U223 0.0002(13) 0 Mo2U333 0.00148(18) 0 Mo2U123 -0.00033(8) 0 Mo2U133 0 -0.0002(7) Mo2U233 0 0.00022(8) Mo2U114 0.0002(13) 0 Mo2U224 0.00197(14) 0 Mo2U334 0.00148(18) 0 Mo2U124 0.00033(8) 0 Mo2U134 0 -0.00022(8) Mo2U234 0 -0.0002(7) Na1U111 0.00311(18) 0 Na1U221 0.00135(19) 0 Na1U331 0.00008(17) 0 Na1U121 0.00002(10) 0 Na1U131 0 -0.00007(14) Na1U231 0 -0.00015(14) Na1U112 0.00135(19) 0 Na1U222 0.00311(18) 0 Na1U332 0.00008(17) 0 Na1U122 -0.00002(10) 0 Na1U132 0 -0.00015(14) Na1U232 0 0.00007(14) Na1U113 0.00171(16) 0 Na1U223 0.00126(13) 0 Na1U333 0(18) 0 Na1U123 0.00024(7) 0 Na1U133 0 -0.00005(7) Na1U233 0 -0.00016(8) Na1U114 0.00126(13) 0 Na1U224 0.00171(16) 0 Na1U334 0(18) 0 Na1U124 -0.00024(7) 0 Na1U134 0 0.00016(8) Na1U234 0 -0.00005(7) Na2U111 -0.0016(2) 0 Na2U221 -0.0024(2) 0 Na2U331 -0.0019(13) 0 Na2U121 -0.00027(12) 0 Na2U131 0 -0.00079(14) Na2U231 0 -0.00006(14) Na2U112 -0.0024(2) 0 Na2U222 -0.0016(2) 0 Na2U332 -0.0019(13) 0 Na2U122 0.00027(12) 0 Na2U132 0 -0.00006(14) Na2U232 0 0.00079(14) Na2U113 0.00014(11) 0 Na2U223 -0.00011(9) 0 Na2U333 -0.00046(13) 0 Na2U123 -0.0002(6) 0 Na2U133 0 0.00015(9) Na2U233 0 -0.00017(10) Na2U114 -0.00011(9) 0 Na2U224 0.00014(11) 0 Na2U334 -0.00046(13) 0 Na2U124 0.0002(6) 0 Na2U134 0 0.00017(10) Na2U234 0 0.00015(9) Gd1U111 0.00311(18) 0 Gd1U221 0.00135(19) 0 Gd1U331 0.00008(17) 0 Gd1U121 0.00002(10) 0 Gd1U131 0 -0.00007(14) Gd1U231 0 -0.00015(14) Gd1U112 0.00135(19) 0 Gd1U222 0.00311(18) 0 Gd1U332 0.00008(17) 0 Gd1U122 -0.00002(10) 0 Gd1U132 0 -0.00015(14) Gd1U232 0 0.00007(14) Gd1U113 0.00171(16) 0 Gd1U223 0.00126(13) 0 Gd1U333 0(18) 0 Gd1U123 0.00024(7) 0 Gd1U133 0 -0.00005(7) Gd1U233 0 -0.00016(8) Gd1U114 0.00126(13) 0 Gd1U224 0.00171(16) 0 Gd1U334 0(18) 0 Gd1U124 -0.00024(7) 0 Gd1U134 0 0.00016(8) Gd1U234 0 -0.00005(7) Gd2U111 -0.0016(2) 0 Gd2U221 -0.0024(2) 0 Gd2U331 -0.0019(13) 0 Gd2U121 -0.00027(12) 0 Gd2U131 0 -0.00079(14) Gd2U231 0 -0.00006(14) Gd2U112 -0.0024(2) 0 Gd2U222 -0.0016(2) 0 Gd2U332 -0.0019(13) 0 Gd2U122 0.00027(12) 0 Gd2U132 0 -0.00006(14) Gd2U232 0 0.00079(14) Gd2U113 0.00014(11) 0 Gd2U223 -0.00011(9) 0 Gd2U333 -0.00046(13) 0 Gd2U123 -0.0002(6) 0 Gd2U133 0 0.00015(9) Gd2U233 0 -0.00017(10) Gd2U114 -0.00011(9) 0 Gd2U224 0.00014(11) 0 Gd2U334 -0.00046(13) 0 Gd2U124 0.0002(6) 0 Gd2U134 0 0.00017(10) Gd2U234 0 0.00015(9) O1U111 -0.0002(6) 0(6) O1U221 0.0007(5) -0.0006(5) O1U331 0.0012(8) -0.0033(7) O1U121 -0.0013(5) 0.0005(5) O1U131 -0.0045(6) -0.0013(6) O1U231 0.0001(5) 0.0001(5) O1U112 -0.0008(6) 0.0014(6) O1U222 0.0002(5) 0.0026(6) O1U332 0.0021(7) 0.0062(7) O1U122 0.0029(5) -0.0014(5) O1U132 0.0035(5) 0.0009(6) O1U232 0(5) 0.0009(5) O1U113 0.0014(6) -0.001(6) O1U223 0.0004(5) -0.0006(5) O1U333 0.0011(6) -0.0012(6) O1U123 -0.0009(4) 0.0003(4) O1U133 0.001(4) -0.001(4) O1U233 0.0008(4) -0.0011(4) O1U114 -0.0027(6) 0.0008(6) O1U224 0.0003(5) 0.0001(5) O1U334 0.0019(6) -0.0008(5) O1U124 0.001(4) 0.0003(4) O1U134 0.0008(4) 0.001(4) O1U234 0.0017(4) -0.001(4) O2U111 0.0006(5) 0.0004(6) O2U221 0.0007(6) 0.0015(5) O2U331 0.0057(8) 0.0057(7) O2U121 -0.0019(5) 0.0016(4) O2U131 -0.0001(5) 0.0003(5) O2U231 -0.0033(5) -0.0001(5) O2U112 0.0001(5) 0.0012(5) O2U222 0.0008(6) 0.0006(6) O2U332 0.0006(8) 0.0034(8) O2U122 0.0019(5) 0.0004(5) O2U132 0.0006(5) -0.0006(5) O2U232 0.0052(5) 0.0002(6) O2U113 0.0002(5) -0.0001(5) O2U223 -0.0013(5) -0.0011(5) O2U333 0.0026(6) -0.0012(6) O2U123 -0.0015(4) -0.0002(4) O2U133 0.0007(4) 0.0006(4) O2U233 -0.001(4) 0.0012(4) O2U114 -0.0002(5) -0.0003(5) O2U224 0.0004(6) -0.0016(5) O2U334 -0.0002(6) -0.0018(6) O2U124 -0.0002(4) -0.0004(4) O2U134 0.0002(4) -0.0004(4) O2U234 -0.0002(4) 0.0006(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Mo1 O1 ? 1_55455 1.772(6) 1.749(6) 1.792(6) yes Mo1 O1 ? 6_55455 1.772(6) 1.749(6) 1.792(6) yes Mo1 O1 ? 3_55655 1.772(6) 1.749(6) 1.792(6) yes Mo1 O1 ? 8_55655 1.772(6) 1.749(6) 1.792(6) yes Mo2 O2 ? 1_55455 1.773(6) 1.748(6) 1.802(6) yes Mo2 O2 ? 6_65455 1.774(6) 1.748(6) 1.802(6) yes Mo2 O2 ? 7_55655 1.773(6) 1.748(6) 1.802(6) yes Mo2 O2 ? 4_54655 1.774(6) 1.748(6) 1.802(6) yes Na1 O1 ? 5_45455 2.46(6) 2.379(6) 2.563(6) yes Na1 O1 ? 2_55455 2.458(6) 2.379(6) 2.563(6) yes Na1 O1 ? 3_56655 2.46(6) 2.378(6) 2.562(6) yes Na1 O1 ? 8_55655 2.46(6) 2.379(6) 2.563(6) yes Na1 O2 ? 1_46455 2.458(6) 2.388(6) 2.552(6) yes Na1 O2 ? 6_65455 2.457(6) 2.387(6) 2.552(6) yes Na1 O2 ? 7_56655 2.459(5) 2.388(5) 2.553(6) yes Na1 O2 ? 4_44655 2.457(5) 2.389(5) 2.552(6) yes Na2 O1 ? 5_54455 2.462(6) 2.381(6) 2.558(6) yes Na2 O1 ? 2_65455 2.462(6) 2.382(6) 2.559(6) yes Na2 O1 ? 7_55655 2.462(6) 2.382(6) 2.559(6) yes Na2 O1 ? 4_64655 2.461(6) 2.382(6) 2.559(6) yes Na2 O2 ? 5_55455 2.458(6) 2.373(6) 2.564(6) yes Na2 O2 ? 2_64455 2.46(6) 2.373(6) 2.564(6) yes Na2 O2 ? 7_65655 2.458(6) 2.373(6) 2.565(6) yes Na2 O2 ? 4_54655 2.458(6) 2.373(6) 2.565(6) yes Gd1 O1 ? 5_45455 2.454(6) 2.373(6) 2.563(6) yes Gd1 O1 ? 2_55455 2.452(6) 2.373(6) 2.563(6) yes Gd1 O1 ? 3_56655 2.453(6) 2.373(6) 2.562(6) yes Gd1 O1 ? 8_55655 2.454(6) 2.373(6) 2.563(6) yes Gd1 O2 ? 1_46455 2.452(6) 2.382(6) 2.552(6) yes Gd1 O2 ? 6_65455 2.452(6) 2.381(6) 2.552(6) yes Gd1 O2 ? 7_56655 2.454(5) 2.382(5) 2.553(6) yes Gd1 O2 ? 4_44655 2.451(5) 2.381(5) 2.552(6) yes Gd2 O1 ? 5_54455 2.461(6) 2.381(6) 2.558(6) yes Gd2 O1 ? 2_65455 2.462(6) 2.382(6) 2.559(6) yes Gd2 O1 ? 7_55655 2.462(6) 2.382(6) 2.559(6) yes Gd2 O1 ? 4_64655 2.46(6) 2.382(6) 2.559(6) yes Gd2 O2 ? 5_55455 2.458(6) 2.373(6) 2.564(6) yes Gd2 O2 ? 2_64455 2.459(6) 2.373(6) 2.564(6) yes Gd2 O2 ? 7_65655 2.457(6) 2.373(6) 2.565(6) yes Gd2 O2 ? 4_54655 2.458(6) 2.373(6) 2.565(6) yes