Effects of composition and growth parameters on phase formation in multicomponent aluminum garnet crystals
Pianassola, Matheus; Alexander, Marlena; Chakoumakos, Bryan; Koschan, Merry; Melcher, Charles; Zhuravleva, Mariya; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622002967

data_2108961
_publ_section_title
;
 Effects of composition and growth parameters on phase formation in
 multicomponent aluminum garnet crystals
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622002967
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'Al5 Dy0.75 Gd0.75 Lu0.75 O12 Tb0.75'
_chemical_formula_weight         817.13
_chemical_name_common            'RE Garnet'
_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_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0516(4)
_cell_length_b                   12.0516(4)
_cell_length_c                   12.0516(4)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    270(1)
_cell_measurement_theta_max      31.8420
_cell_measurement_theta_min      2.3450
_cell_volume                     1750.39(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      270(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1961
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1656
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    26.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.600
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.621
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.859
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.859
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0232P)^2^+7.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                179
_reflns_number_total             184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tq5001sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1750.38(9)
_cod_original_formula_sum        'Lu0.75 Dy0.75 Tb0.75 Gd0.75 Al5 O12'
_cod_database_code               2108961