Photoluminescent Layered Lanthanide Silicates
Duarte Ananias; Mariya Kostova; Filipe A. Almeida Paz; Artur Ferreira; Luís D. Carlos; Jacek Klinowski; João Rocha; Journal of the American Chemical Society 126 (2004) 10410–10417; doi:10.1021/ja047905n

data_4112879
_publ_contact_author_address
;
    CICECO
      Department of Chemistry
      University of Aveiro
      3810 Aveiro
      Portugal
;
_publ_contact_author_email       rocha@dq.ua.pt
_publ_contact_author_fax         '+351 234 370084'
_publ_contact_author_name        'Prof. Joao Rocha'
_publ_contact_author_phone       '+351 234 370730'
_publ_section_title
;
 Photoluminescent Layered Lanthanide Silicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10410
_journal_page_last               10417
_journal_paper_doi               10.1021/ja047905n
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'synthesis as described in the paper'
_chemical_formula_structural     'K3 Er [Si3 O8 (O H)2]'
_chemical_formula_sum            'Er H2 K3 O10 Si3'
_chemical_formula_weight         530.85
_chemical_name_systematic
;
 Tripotassium erbium triorthosilicate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2004-03-11
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1526(3)
_cell_length_b                   13.5228(3)
_cell_length_c                   5.8676(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1043.61(5)
_computing_cell_refinement       'Treor90 (Werner et al., 1985)'
_computing_data_collection       'Philips X Pert Data Colector'
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'FullProf (Rodriguez-Carvajal, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Xe sealed gas'
_diffrn_measurement_device_type  'pw3011-10 proportional detector'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            921
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.54
_diffrn_source                   'ceramic diffraction X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    29.456
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.379
_exptl_crystal_F_000             996
_pd_char_colour                  pink
_pd_char_particle_morphology     plate-like
_pd_instr_cons_illum_flag        no
_pd_instr_geometry               Bragg-Brentano
_pd_instr_location
' Laboratorio Central de Analises, Universidade de Aveiro'
_pd_instr_monochr_post_spec      'curved graphite'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        129.99
_pd_meas_2theta_range_min        10.00
_pd_meas_number_of_points        3934
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        129.99
_pd_proc_2theta_range_min        12.00
_pd_proc_ls_background_function  '2nd order polynomial function'
_pd_proc_ls_pref_orient_corr     'March function'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0904
_pd_proc_ls_prof_wR_expected     0.0705
_pd_proc_ls_prof_wR_factor       0.117
_pd_spec_mounting                ' packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              16
_pd_spec_size_equat              16
_pd_spec_size_thick              2.4
_refine_ls_goodness_of_fit_all   2.76
_refine_ls_number_constraints    22
_refine_ls_number_parameters     54
_refine_ls_R_I_factor            0.0574
_cod_data_source_file            ja047905nsi20040412_010540.cif
_cod_data_source_block           er54
_cod_depositor_comments
;
 Composite values of the _audit_conform_dict_name, _audit_conform_dict_version
 and _audit_conform_dict_location data items were split and properly recorded
 using a loop.

 Antanas Vaitkus,
 2019-03-01
;
_cod_original_formula_sum        'H2 Er K3 O10 Si3'
_cod_database_code               4112879