Protonic titanate derived from CsxTi2−x/2Mgx/2O4 (x = 0.7) with lepidocrocite-type layered structure
Gao, Tao; Fjellvåg, Helmer; Norby, Poul; Journal of Materials Chemistry 19 (2009) 787–794; doi:10.1039/b813147c

data_7200323
_publ_section_title
;
 Protonic titanate derived from CsxTi2&#x2212;x/2Mgx/2O4 (x = 0.7) with
 lepidocrocite-type layered structure
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              787
_journal_page_last               794
_journal_paper_doi               10.1039/b813147c
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'Cs0.16 Mg0.09 O Ti0.41'
_chemical_formula_weight         59.19
_chemical_name_systematic        ' ?'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_date             2008-11-07T01:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-11-07T01:04  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   3.828325(23)
_cell_length_b                   17.00643(11)
_cell_length_c                   2.981444(20)
_cell_volume                     194.110(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.520193
_exptl_absorpt_correction_T_max  0.14956
_exptl_absorpt_correction_T_min  0.13458
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      2.4000    
Correction is not refined.
;
_pd_block_id                     2008-11-07T01:04|CSMGTIOFINALBG2|TG|SNBL
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        45.54
_pd_meas_2theta_range_min        1.024
_pd_meas_number_of_points        22259
_pd_phase_name                   'from D:/Refine/UiO/MgCsTiO/NI35C_P4.cif'
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        45.53758
_pd_proc_2theta_range_min        1.021577
_pd_proc_info_datetime           2008-11-07T01:04:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    365.463     2:   -56.8018     3:   -120.840     4:    111.393    
      5:   -55.6748     6:    22.0417     7:    17.0035     8:   -37.9194    
      9:    51.7310    10:   -40.5710    11:    10.8174    12:    17.8521    
     13:   -33.9009    14:    34.3678    15:   -9.19740    16:   -23.9074    
     17:    40.5323    18:   -29.4650    19:   0.238777    20:    21.9015    
     21:   -20.7870    22:    9.62968    23:    4.78535    24:   -10.7870    
     25:    13.6322    26:   -3.68974    27:   0.935640    28:    2.21477    
     29:    4.18099    30:   -1.20758    31:   -3.71537    32:    12.3609    
     33:    3.48048    34:   -13.3443    35:    15.7930    36:  -0.609806    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  18 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0564
_pd_proc_ls_prof_wR_expected     0.0405
_pd_proc_ls_prof_wR_factor       0.0754
_pd_proc_number_of_points        22259
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05844
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.726
_reflns_d_resolution_low         8.503
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             185
_cod_data_source_file            b813147c.txt
_cod_data_source_block           CSMGTIOFINALBG2_publ
_cod_original_cell_volume        194.1100(30)
_cod_database_code               7200323
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000