Group (III) NitridesM[Mg2Al2N4] (M= Ca, Sr, Ba, Eu) and Ba[Mg2Ga2N4]—Structural Relation and Nontypical Luminescence Properties of Eu2+Doped Samples
Pust, Philipp; Hintze, Frauke; Hecht, Cora; Weiler, Volker; Locher, Andreas; Zitnanska, Daniela; Harm, Sascha; Wiechert, Detlef; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials 26 (2014) 6113–; doi:10.1021/cm502280p

data_4002058
_publ_contact_author
;
        Prof. Dr. Wolfgang Schnick
        Department Chemie
        Ludwig-Maximilians-Universitaet Muenchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 Muenchen
        Germany

;
_publ_section_title
;
 Group (III) NitridesM[Mg2Al2N4] (M= Ca, Sr, Ba, Eu) and
 Ba[Mg2Ga2N4]---Structural Relation and Nontypical Luminescence Properties
 of Eu2+Doped Samples
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6113
_journal_paper_doi               10.1021/cm502280p
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         '2(Al Mg N2), Ca'
_chemical_formula_sum            'Al2 Ca Mg2 N4'
_chemical_formula_weight         198.70
_chemical_name_common            'Calcium nitridomagnesoaluminate'
_chemical_name_systematic
; 
 Calcium nitridomagnesoaluminate 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   8.0655(11)
_cell_length_b                   8.0655(11)
_cell_length_c                   3.2857(7)
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      3.134
_cell_volume                     213.74(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1160
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0465P)^2^+0.4668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                170
_reflns_number_total             176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm502280p_si_004.cif
_cod_data_source_block           Ca[Mg2AL2N4]
_cod_depositor_comments
'Adding full bibliography for 4002058--4002062.cif.'
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               4002058