New high permittivity tetragonal tungsten bronze dielectrics Ba2LaMNb4O15: M=Mn, Fe
McCabe, Emma E.; West, Anthony R.; Journal of Solid State Chemistry 183 (2010) 624–630; doi:10.1016/j.jssc.2009.11.032

data_1563700
_publ_section_title
;
 New high permittivity tetragonal tungsten bronze dielectrics
 Ba2LaMNb4O15: M=Mn, Fe
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              624
_journal_page_last               630
_journal_paper_doi               10.1016/j.jssc.2009.11.032
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ba0.67 Fe0.33 La0.33 Nb1.33 O5'
_chemical_formula_weight         360.34
_chemical_name_systematic
; 
Ba2LaFeNb4O15
;
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   12.50618(16)
_cell_length_b                   12.50618
_cell_length_c                   3.93826(6)
_cell_measurement_temperature    295
_cell_volume                     615.962(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_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_calc_method                  'Rietveld Refinement'
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        94.99
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        9000
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        94.98257
_pd_proc_2theta_range_min        4.99258
_pd_proc_info_datetime           2009-06-21T20:34:18
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    289.178     2:   -108.643     3:    9.99863     4:    3.21325    
      5:   -14.0383     6:    8.39384     7:   -4.75784     8:  -0.398928    
      9:    2.33851    10:    1.21370    11:   -2.28769    12:   0.764060    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =  146.735 #2(GV)   = -154.048 #3(GW)   =   95.717
 #4(GP)   =    0.400 #5(LX)   =    0.000 #6(LY)   =    6.534
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0433
_pd_proc_ls_prof_wR_expected     0.0528
_pd_proc_ls_prof_wR_factor       0.0550
_pd_proc_number_of_points        9000
_pd_spec_mounting                'powder on thin acetete film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   'flat sheet'
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10132
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.047
_reflns_d_resolution_low         8.843
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             184
_cod_data_source_file            JSSC-2010-183-624.cif
_cod_data_source_block           100-ORDER_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (674 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (210 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     P4/mbm
_cod_database_code               1563700
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000