Rietveld refinement, cluster modelling, growth mechanism and photoluminescence properties of CaWO4:Eu3+microcrystals
Gonçalves, R. F.; Cavalcante, L. S.; Nogueira, I. C.; Longo, E.; Godinho, M. J.; Sczancoski, J. C.; Mastelaro, V. R.; Pinatti, I. M.; Rosa, I. L. V.; Marques, A. P. A.; CrystEngComm 17 (2015) 1654–; doi:10.1039/C4CE02279C

data_7219229
_publ_section_title
;
 Rietveld refinement, cluster modelling, growth mechanism and
 photoluminescence properties of CaWO4:Eu3+microcrystals
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1654
_journal_paper_doi               10.1039/C4CE02279C
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        Scheelite
_chemical_formula_analytical     'Ca O4 W'
_chemical_formula_moiety         'Ca O4 W'
_chemical_formula_structural     'Ca O4 W'
_chemical_formula_sum            'Ca O4 W'
_chemical_formula_weight         287.93
_chemical_melting_point          1893
_chemical_name_common            'Calcium tungstate'
_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             2014-08-13T15:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.244797(30)
_cell_length_b                   5.244797
_cell_length_c                   11.38130(13)
_cell_measurement_temperature    298
_cell_volume                     313.076(4)
_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  xx
_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  0.97047
_exptl_absorpt_correction_T_min  0.42588
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.78784E-01    0.19374    
Correction is refined.
;
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_block_id                     2014-08-13T15:00|CW_130|Icamira|Rigaku
_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_CaWO4/CW_130minn/EntryWithCollCode18135.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           2013-03-13T15:00:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    247.831     2:   -123.827     3:    66.6697     4:   -3.80814    
      5:   -3.97580     6:    19.1322     7:    10.8374     8:   -26.3550    
      9:    30.7727    10:   -20.1864    
;
_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   1.95
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0342
_refine_ls_R_Fsqd_factor         0.02583
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_refine_ls_wR_factor_gt          0.0666
_reflns_d_resolution_high        0.943
_reflns_d_resolution_low         4.763
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             204
_cod_data_source_file            c4ce02279c2.cif
_cod_data_source_block           CW_130_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (48
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219229--7219232.cif.

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

 Antanas Vaitkus,
 2021-04-26
;
_cod_original_cell_volume        313.076(5)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7219229