Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals
Nogueira, I. C.; Cavalcante, L. S.; Pereira, P. F. S.; de Jesus, M. M.; Rivas Mercury, J. M.; Batista, N. C.; Li, M. Siu; Longo, E.; Journal of Applied Crystallography 46 (2013) 1434–1446; doi:10.1107/S0021889813020335

data_2300459
_publ_section_title
;
 Rietveld refinement, morphology and optical properties of
 (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals
;
_journal_coeditor_code           aj5215
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1434
_journal_page_last               1446
_journal_paper_doi               10.1107/S0021889813020335
_journal_volume                  46
_journal_year                    2013
_chemical_compound_source        Scheelite
_chemical_formula_analytical     BaMoO4
_chemical_formula_moiety         'Ba O4 Mo'
_chemical_formula_structural     'Ba Mo O4'
_chemical_formula_sum            'Ba Mo O4'
_chemical_formula_weight         297.27
_chemical_melting_point          1761
_chemical_name_common            'Barium molybdate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2012-10-01T00:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T00:02  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            4
_cell_length_a                   5.584828(21)
_cell_length_b                   5.584828
_cell_length_c                   12.82922(9)
_cell_measurement_temperature    298
_cell_volume                     400.147(3)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    xx
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  Jade
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  0.97325
_exptl_absorpt_correction_T_min  0.47522
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.30798E-02    0.13241    
Correction is refined.
;
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name                   'from C:/Ref_BSMO_4s_cop/BMO_cop_4s/BaMoO4.cif'
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2012-10-01T00:02:28
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:    82.4781     2:   -29.2710     3:    40.6631     4:   -23.7703    
      5:    20.0941     6:   -9.13217     7:    5.39574     8:   -3.56143    
      9:  -0.331675    
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 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 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.66
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0555
_refine_ls_R_Fsqd_factor         0.04185
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.02
_refine_ls_wR_factor_gt          0.0920
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         5.121
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_total             251
_cod_data_source_file            aj5215sup1.cif
_cod_data_source_block           BMO_DIP_CP_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (15
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (55
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Removed the _chemical_name_systematic data item since
 it had an incorrect value 'xx'.

 Antanas Vaitkus,
 2021-04-26
;
_cod_original_cell_volume        400.147(4)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2300459