Stabilization of the garnet lattice by silicon incorporation in polycrystalline katoite.
Shevchenko, Artem; Morell, Keshia; Moudrakovski, Igor; Lotsch, Bettina; Dinnebier, Robert; Bette, Sebastian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12157–12168; doi:10.1039/d5dt01202c

data_7719064
_publ_section_title
;
 Stabilization of the garnet lattice by silicon incorporation in
 polycrystalline katoite.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12157
_journal_page_last               12168
_journal_paper_doi               10.1039/d5dt01202c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_structural     'Ca3 Al2 (SiO4)1.28 (OH)6.88'
_chemical_formula_sum            'Al2 Ca3 H6.88 O12 Si1.28'
_chemical_formula_weight         409.104
_chemical_name_common            'Calcium aluminium silicate hydroxide'
_chemical_name_mineral           Si-Hydrogrossular
_chemical_name_structure_type    Ca3Al2(SiO4)3-x(OH)4x
_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_creation_method           TOPAS
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.20047(21)
_cell_length_b                   12.20047(21)
_cell_length_c                   12.20047(21)
_cell_measurement_reflns_used    107
_cell_measurement_temperature    297
_cell_measurement_theta_max      112.78
_cell_measurement_theta_min      17.79
_cell_volume                     1816.06(5)
_computing_data_collection       'STOE WinXpow'
_computing_data_reduction        'no data reduction'
_diffrn_ambient_temperature      297
_diffrn_detector                 'triple array of linear Mythen 1k (Dectris)'
_diffrn_detector_type            'Mythen 1k (Dectris)'
_diffrn_measurement_device_type  'STOE STADI-P'
_diffrn_radiation_monochromator  'Curved Ge (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_number            109
_diffrn_source                   'x-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'monochromatized Cu Kaplha1'
_exptl_absorpt_correction_T_max  -
_exptl_absorpt_correction_T_min  -
_exptl_absorpt_process_details   'no correction'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.980(2)
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
;
' MPI-FKF'
;
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        115.0
_pd_meas_2theta_range_min        5.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        115.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_data_reduction     'data stitching from each detector'
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function     'Fundamental parameters'
_pd_proc_ls_prof_R_factor        0.0194
_pd_proc_ls_prof_wR_factor       0.0338
_pd_spec_mounting                '0.5 mm borosilicate glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.0175
_refine_ls_number_parameters     24
_refine_ls_R_Fsqd_factor         0.0229
_cod_data_source_file            d5dt01202c2.cif
_cod_data_source_block           SH513_1a
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719061--7719064.cif.
;
_cod_original_cell_volume        1816.06(9)
_cod_original_sg_symbol_H-M      Ia-3d
_cod_original_formula_sum        'H6.88 Al2 Ca3 O12 Si1.28'
_cod_database_code               7719064