Structural and electrical investigation of oxide ion and proton conducting titanium cuspidines
Martín-Sedeño, M. C.; Marrero-López, D.; Losilla, E. R.; León-Reina, L.; Bruque, S.; Núñez, P.; Aranda, M. A. G.; Chemistry of Materials 17 (2005) 5989–5998; doi:10.1021/cm051117v

data_4000626
_publ_section_title
;
 Structural and electrical investigation of oxide ion and proton conducting
 titanium cuspidines
;
_journal_coden_ASTM              CMATEX
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1021/cm051117v
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ga0.25 La O2.37 Ti0.25'
_chemical_formula_weight         206.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_author_name               'Aranda, M. A. G.'
_audit_creation_date             2005-05-05T17:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-05-05T17:34  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.788(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   8.00474(33)
_cell_length_b                   11.1123(5)
_cell_length_c                   11.8456(8)
_cell_volume                     991.46(11)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.880348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2005-05-05T17:34|La4(Ga10Ti10O75)O2_1073K|M.A.G.Aranda|HRPT_1073K
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.1
_pd_meas_2theta_range_max        164.55
_pd_meas_2theta_range_min        4.55
_pd_phase_name
'from C:/Rietveld/Mcarmen/Serie_La2TiO5/La4Ga1Ti1O9.5/TI1P21N.EXP'
_pd_proc_2theta_range_inc        0.1
_pd_proc_2theta_range_max        164.6449
_pd_proc_2theta_range_min        4.6449
_pd_proc_info_datetime           2005-05-05T17:34:42
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.
 Linear interpolation
      1:    1058.79     2:    1098.24     3:    1140.00     4:    1258.50    
      5:    1261.31     6:    1379.63     7:    1502.98     8:    1400.62    
      9:    1318.54    10:    1396.02    11:    1466.15    12:    1517.39    
     13:    1574.89    14:    1566.56    15:    1621.89    16:    1574.25    
     17:    1624.78    18:    1628.07    19:    1616.03    20:    1733.63    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  236.945 #2(GV)   = -668.442 #3(GW)   =  598.292
 #4(LX)   =    0.000 #5(LY)   =   12.858 #6(trns) =    0.000
 #7(asym) =   0.7028 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0259
_pd_proc_ls_prof_wR_expected     0.0230
_pd_proc_ls_prof_wR_factor       0.0328
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04019
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.960
_reflns_d_resolution_low         7.870
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -12
_reflns_number_total             1173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (255 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000626
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000