Structure of YAG Crystals Doped/Substituted with Erbium and Ytterbium
Łukasz Dobrzycki; Ewa Bulska; Dorota Anna Pawlak; Zygmunt Frukacz; Krzysztof Woźniak; Inorganic Chemistry 43 (2004) 7656–7664; doi:10.1021/ic049920z

data_4312143
_publ_section_title
;
 Structure of YAG Crystals Doped/Substituted with Erbium and Ytterbium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7656
_journal_page_last               7664
_journal_paper_doi               10.1021/ic049920z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al5 O12 Y3'
_chemical_formula_weight         593.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_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                   12.0003(14)
_cell_length_b                   12.0003(14)
_cell_length_c                   12.0003(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1728.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            461
_diffrn_reflns_theta_full        40.14
_diffrn_reflns_theta_max         40.14
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    20.570
_exptl_crystal_density_diffrn    4.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00147(5)
_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   0.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.345
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0316
_reflns_number_gt                183
_reflns_number_total             461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049920zsi20040119_085908_13.cif
_cod_data_source_block           y100
_cod_database_code               4312143