Preparation, crystal structure and photoluminescence of garnet-type calcium tin titanium aluminates
Yamane, Hisanori; Kawano, Tetsuya; Journal of Solid State Chemistry 184 (2011) 965–970; doi:10.1016/j.jssc.2011.02.016

data_1563255
_publ_section_title
;
 Preparation, crystal structure and photoluminescence of garnet-type
 calcium tin titanium aluminates
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              965
_journal_page_last               970
_journal_paper_doi               10.1016/j.jssc.2011.02.016
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'Ca3 Ti0.8 Sn2.2 Al2 O12'
_chemical_formula_sum            'Al2 Ca3 O12 Sn2.2 Ti0.8'
_chemical_formula_weight         665.64
_chemical_name_common            'calcium titanium tin aluminum oxide'
_chemical_name_systematic
;
tricalcium 0.8titanium 2.2tin dialuminate
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5309(3)
_cell_length_b                   12.5309(3)
_cell_length_c                   12.5309(3)
_cell_measurement_reflns_used    8259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      3.25
_cell_volume                     1967.65(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics    'VESTA (Izumi & Monma, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10602
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.988
_exptl_absorpt_correction_T_max  0.374520
_exptl_absorpt_correction_T_min  0.280846
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.494
_exptl_crystal_description       block
_exptl_crystal_F_000             2477
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.211
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+23.1963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                231
_reflns_number_total             255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-965.cif
_cod_data_source_block           shelx
_cod_database_code               1563255
_cod_database_fobs_code 1563255