Influence of the Sc cation substituent on the structural properties and energy transfer processes in GAGG:Ce crystals
Spassky, Dmitry; Kozlova, Nina; Zabelina, Evgeniia; Kasimova, Valentina; Krutyak, Nataliya; Ukhanova, Alisa; Morozov, Vladimir A.; Morozov, Anatolii V.; Buzanov, Oleg; Chernenko, Kirill; Omelkov, Sergey; Nagirnyi, Vitali; CrystEngComm  (2020) –; doi:10.1039/D0CE00122H

data_7240198
_publ_section_title
;
 Influence of the Sc cation substituent on the structural properties and
 energy transfer processes in GAGG:Ce crystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00122H
_journal_year                    2020
_chemical_formula_analytical     'Al2.3 Ga2.7 Gd3 O12'
_chemical_formula_iupac          'Al2.3 Ga2.7 Gd3 O12'
_chemical_formula_moiety         '(Al3+)2.3, (Ga3+)2.7, (Gd3+)3, (O2-)12'
_chemical_formula_structural     'Al2.3 Ga2.7 Gd3 O12'
_chemical_formula_sum            'Al2.3 Ga2.7 Gd3 O12'
_chemical_formula_weight         914
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_update_record
;
2020-01-24 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.26148(10)
_cell_length_b                   12.26148(10)
_cell_length_c                   12.26148(10)
_cell_measurement_temperature    293
_cell_volume                     1843.44(3)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate detector'
_diffrn_measurement_device       'Huber G670 Guinier diffractometer'
_diffrn_radiation_monochromator  'curved Ge monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'Rietveld Refinement'
_diffrn_source_type              'X-ray tube'
_exptl_absorpt_coefficient_mu    148.252
_exptl_crystal_density_diffrn    6.5868
_exptl_crystal_F_000             3213
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        100.292
_pd_meas_2theta_range_min        3.003
_pd_meas_number_of_points        9730
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.292
_pd_proc_2theta_range_min        22.622
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0177
_pd_proc_ls_prof_wR_expected     0.0095
_pd_proc_ls_prof_wR_factor       0.0381
_pd_proc_wavelength              1.5406
_refine_diff_density_max         3.77
_refine_diff_density_min         -1.64
_refine_ls_goodness_of_fit_all   4.00
_refine_ls_number_constraints    4
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0435
_refine_ls_shift/su_mean         0.0042
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0591
_refine_ls_wR_factor_gt          0.0584
_cod_data_source_file            d0ce00122h2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-I 4bd;2ab;3'
_cod_database_code               7240198