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_7240199
_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     'Al1.271 Ga2.1 Gd3 O12 Sc1.629'
_chemical_formula_iupac          'Al1.271 Ga2.1 Gd3 O12 Sc1.629'
_chemical_formula_moiety
'(Al3+)1.271, (Ga3+)2.1, (Gd3+)3, (Sc3+)1.629, (O2-)12'
_chemical_formula_structural     'Al1.271 Ga2.1 Gd3 O12 Sc1.629'
_chemical_formula_sum            'Al1.271 Ga2.1 Gd3 O12 Sc1.629'
_chemical_formula_weight         917.7
_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                   12.43720(10)
_cell_length_b                   12.43720(10)
_cell_length_c                   12.43720(10)
_cell_measurement_temperature    293
_cell_volume                     1923.84(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    148.699
_exptl_crystal_density_diffrn    6.3367
_exptl_crystal_F_000             3231
_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        22.182
_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        0.0221
_pd_proc_ls_prof_wR_expected     0.0082
_pd_proc_ls_prof_wR_factor       0.0454
_pd_proc_wavelength              1.5406
_refine_diff_density_max         2.41
_refine_diff_density_min         -1.92
_refine_ls_goodness_of_fit_all   5.52
_refine_ls_number_constraints    4
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0401
_refine_ls_shift/su_mean         0.0058
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0573
_refine_ls_wR_factor_gt          0.0570
_cod_data_source_file            d0ce00122h2.cif
_cod_data_source_block           I_CCDC1
_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_cell_volume        1923.83(3)
_cod_original_sg_symbol_Hall     '-I 4bd;2ab;3'
_cod_database_code               7240199