Toward New Phosphors for Application in Illumination-Grade White pc-LEDs: The Nitridomagnesosilicates Ca[Mg3SiN4]:Ce3+, Sr[Mg3SiN4]:Eu2+, and Eu[Mg3SiN4]
Schmiechen, Sebastian; Schneider, Hajnalka; Wagatha, Peter; Hecht, Cora; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials 26 (2014) 2712–; doi:10.1021/cm500610v

data_4001936
_publ_contact_author
;
        Prof. Dr. Wolfgang Schnick
        Department Chemie
        Ludwig-Maximilians-Universitaet Muenchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 Muenchen
        Germany
;
_publ_section_title
;
 Toward New Phosphors for Application in Illumination-Grade White pc-LEDs:
 The Nitridomagnesosilicates Ca[Mg3SiN4]:Ce3+, Sr[Mg3SiN4]:Eu2+, and
 Eu[Mg3SiN4]
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2712
_journal_paper_doi               10.1021/cm500610v
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'Mg3 N4 Si, Sr'
_chemical_formula_sum            'Mg3 N4 Si Sr'
_chemical_formula_weight         244.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   11.4951(16)
_cell_length_b                   11.4951(16)
_cell_length_c                   13.512(3)
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.507
_cell_measurement_theta_min      3.134
_cell_volume                     1785.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6031
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    12.621
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+4.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                704
_reflns_number_total             864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500610v_si_002.cif
_cod_data_source_block           Sr[Mg3SiN4]
_cod_depositor_comments
'Adding full bibliography for 4001935--4001937.cif.'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4001936