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_4312139
_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 Er1.4 O12 Y1.6'
_chemical_formula_weight         703.42
_chemical_name_common            'erbium-yttrium aluminium garnet (synthetic)'
_chemical_name_systematic
;
 erbium yttrium aluminium oxide (1.4/1.6/5/12)
;
_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                   11.9896(14)
_cell_length_b                   11.9896(14)
_cell_length_c                   11.9896(14)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40.19
_cell_measurement_theta_min      4.16
_cell_volume                     1723.5(3)
_computing_cell_refinement       CrysAlisRED
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 1024
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_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    0.1040
_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        40.19
_diffrn_reflns_theta_max         40.19
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    24.788
_exptl_absorpt_correction_T_max  0.0667
_exptl_absorpt_correction_T_min  0.0270
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    5.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2549
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00085(3)
_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   0.366
_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      0.366
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0160
_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          0.0292
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                283
_reflns_number_total             461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049920zsi20040119_085908_09.cif
_cod_data_source_block           er50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Al5 Er1.40 O12 Y1.60'
_cod_database_code               4312139