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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_Na4Ti loop_ _publ_author_name 'Maximov, B.A.' 'Bolotina, N.B.' 'Simonov, V.I.' 'Petricek, V.' 'Schulz, H.' _publ_section_title 'Structure of a modulated monoclinic phase of Na~4~TiP~2~O~9~' _journal_name_full 'Acta Cryst. B' _journal_volume 50 _journal_year 1994 _journal_page_first 261 _journal_page_last 268 _journal_paper_doi https://doi.org/10.1107/S0108768193009917 _cell_length_a 8.631(1) _cell_length_b 7.541(1) _cell_length_c 7.049(1) _cell_angle_alpha 90 _cell_angle_beta 116.10(2) _cell_angle_gamma 90 _cell_volume 412.01(12) _exptl_crystal_density_diffrn 2.7700 _exptl_absorpt_coefficient_mu 14.978 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'P:P 2/c:-1 s' _space_group_ssg_name P2/c(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,1/2-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,1/2+x3,1/2+x4 _space_group_name_H-M_alt 'P 1 2/c 1' _chemical_formula_sum 'Na3.912 O9 P2 Ti1' _chemical_formula_weight 343.8 _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 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Commensurate structure refined within the superspace formalism. Global phase fixed at t=1/2. ; loop_ _atom_type_symbol Ti P O Na 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 Ti Ti 2 1 0.5 0.5 0 ? Uani P P 4 1 0.2399(1) 0.2466(1) 0.6042(2) ? Uani O1 O 2 1 0.5 0.6044(5) 0.75 ? Uani O2 O 4 1 0.6525(4) 0.6940(4) 0.1637(7) ? Uani O3 O 4 1 0.2935(4) 0.6428(4) -0.0440(7) ? Uani O4 O 4 1 0.2793(4) 0.0542(4) 0.5899(8) ? Uani O5 O 4 1 0.0533(4) 0.7144(4) 0.0418(7) ? Uani Na1 Na 2 1 0.5 0 0 ? Uani Na2 Na 2 1 0 0.5100(4) 0.75 ? Uani Na3 Na 4 0.763(7) 0.2299(3) 0.2207(3) 0.1037(7) ? Uani Na4 Na 2 0.386(8) 0 0.0194(6) 0.75 ? 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 'Bessel functions' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.2 0 0.2 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 0.2 0 0.2 2 0.4 0 0.4 _atom_sites_modulation_global_phase_t_1 0.5 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 Tix1 Ti x 1 Tix2 Ti x 2 Tiy1 Ti y 1 Tiy2 Ti y 2 Tiz1 Ti z 1 Tiz2 Ti z 2 Px1 P x 1 Px2 P x 2 Py1 P y 1 Py2 P y 2 Pz1 P z 1 Pz2 P 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 O3x1 O3 x 1 O3x2 O3 x 2 O3y1 O3 y 1 O3y2 O3 y 2 O3z1 O3 z 1 O3z2 O3 z 2 O4x1 O4 x 1 O4x2 O4 x 2 O4y1 O4 y 1 O4y2 O4 y 2 O4z1 O4 z 1 O4z2 O4 z 2 O5x1 O5 x 1 O5x2 O5 x 2 O5y1 O5 y 1 O5y2 O5 y 2 O5z1 O5 z 1 O5z2 O5 z 2 Na1x1 Na1 x 1 Na1x2 Na1 x 2 Na1y1 Na1 y 1 Na1y2 Na1 y 2 Na1z1 Na1 z 1 Na1z2 Na1 z 2 Na2x1 Na2 x 1 Na2x2 Na2 x 2 Na2y1 Na2 y 1 Na2y2 Na2 y 2 Na2z1 Na2 z 1 Na2z2 Na2 z 2 Na3x1 Na3 x 1 Na3x2 Na3 x 2 Na3y1 Na3 y 1 Na3y2 Na3 y 2 Na3z1 Na3 z 1 Na3z2 Na3 z 2 Na4x1 Na4 x 1 Na4z1 Na4 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Tix1 0 0.0036(2) Tix2 0 -0.0015(3) Tiy1 0 0.0408(2) Tiy2 0 0.0004(2) Tiz1 0 0.0036(4) Tiz2 0 -0.0040(5) Px1 0.0177(2) -0.0081(2) Px2 -0.0024(2) -0.0002(2) Py1 -0.0012(2) 0.0408(2) Py2 0.0020(2) -0.0021(2) Pz1 0.0398(4) -0.0178(4) Pz2 -0.0057(4) -0.0003(4) O1x1 -0.0054(8) 0 O1x2 0 -0.0066(9) O1y1 0 0.0423(8) O1y2 -0.0003(8) 0 O1z1 -0.016(1) 0 O1z2 0 -0.012(2) O2x1 -0.0104(6) -0.0017(6) O2x2 -0.0010(7) -0.0033(7) O2y1 -0.0036(6) 0.0369(6) O2y2 0.0033(6) 0.0018(6) O2z1 -0.029(1) -0.002(1) O2z2 -0.002(1) -0.005(1) O3x1 -0.0061(6) 0.0030(6) O3x2 -0.0022(7) -0.0019(7) O3y1 0.0052(6) 0.0423(6) O3y2 -0.0015(6) 0.0040(6) O3z1 -0.018(1) 0.008(1) O3z2 -0.005(1) -0.005(1) O4x1 0.0423(6) -0.0164(6) O4x2 -0.0025(7) 0.0071(7) O4y1 0.0004(6) 0.0403(6) O4y2 0.0035(6) -0.0024(6) O4z1 0.086(1) -0.041(1) O4z2 -0.009(1) 0.017(1) O5x1 -0.0093(6) 0.0108(6) O5x2 -0.0019(7) -0.0013(7) O5y1 -0.0070(6) 0.0538(6) O5y2 -0.0003(7) 0.0076(7) O5z1 -0.022(1) 0.024(1) O5z2 -0.004(1) -0.002(1) Na1x1 0 -0.0298(6) Na1x2 0 0.0570(6) Na1y1 0 -0.0107(6) Na1y2 0 0.0444(6) Na1z1 0 -0.084(1) Na1z2 0 0.145(1) Na2x1 0.0046(6) 0 Na2x2 0 0.0063(6) Na2y1 0 0.0642(5) Na2y2 -0.0046(6) 0 Na2z1 0.003(1) 0 Na2z2 0 0.013(1) Na3x1 0.0171(4) 0.0055(6) Na3x2 0 -0.0065(4) Na3y1 0.0035(4) 0.0525(5) Na3y2 0 0.0035(4) Na3z1 0.0573(8) -0.011(1) Na3z2 0 -0.0203(8) Na4x1 -0.035(1) 0 Na4z1 -0.083(2) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Na3o1 Na3 1 Na3o2 Na3 2 Na4o1 Na4 1 Na4o2 Na4 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Na3o1 -0.093(7) 0.373(7) Na3o2 0.257(7) 0.046(8) Na4o1 0 -0.55(1) Na4o2 -0.17(1) 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 Ti Ti 0.0069(5) 0.0142(6) 0.0179(6) -0.0002(4) 0.0055(5) -0.0118(4) P P 0.0101(5) 0.0049(5) 0.0096(5) -0.0026(4) 0.0086(4) -0.0027(4) O1 O 0.014(2) 0.006(2) 0.011(2) 0 0.011(2) 0 O2 O 0.022(2) 0.009(1) 0.013(1) -0.008(1) 0.015(1) -0.007(1) O3 O 0.014(2) 0.016(2) 0.012(1) 0.010(1) 0.011(1) 0.006(1) O4 O 0.025(2) 0.006(1) 0.021(2) 0.001(1) 0.019(2) -0.002(1) O5 O 0.014(2) 0.021(2) 0.015(1) 0.002(1) 0.012(1) 0.000(1) Na1 Na 0.030(2) 0.034(2) 0.033(2) 0.006(1) 0.028(2) 0.012(1) Na2 Na 0.026(1) 0.018(1) 0.022(1) 0 0.020(1) 0 Na3 Na 0.014(1) 0.013(1) 0.021(1) 0.0015(8) 0.013(1) -0.0003(9) Na4 Na 0.018(3) 0.010(2) 0.020(3) 0 0.015(3) 0 _reflns_number_gt 3056 _refine_ls_R_factor_gt 0.080 _refine_ls_wR_factor_all 0.091 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 729 0.068 0.084 Sat1 '1st-order satellites' 1329 0.076 0.097 Sat2 '2nd-order satellites' 998 0.113 0.107