Luminescence of the Narrow-Band Red Emitting Nitridomagnesosilicate Li2(Ca1‒xSrx)2[Mg2Si2N6]:Eu2+ (x = 0‒0.06)
Strobel, Philipp; Weiler, Volker; Hecht, Cora; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials 29 (2017) 1377–; doi:10.1021/acs.chemmater.6b05196

data_4002705
_publ_contact_author
;
        Prof. Dr. Wolfgang Schnick
        Department Chemie
        Ludwig-Maximilians-Universitaet Muenchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 Muenchen
        Germany
;
_publ_section_title
;
 Luminescence of the Narrow-Band Red Emitting Nitridomagnesosilicate
 Li2(Ca1--xSrx)2[Mg2Si2N6]:Eu2+ (x = 0--0.06)
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1377
_journal_paper_doi               10.1021/acs.chemmater.6b05196
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'Ca1.88 Li2 Mg2 N6 Si2 Sr0.12'
_chemical_formula_weight         288.90
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.2520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5744(2)
_cell_length_b                   9.8439(3)
_cell_length_c                   6.0170(2)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.8773
_cell_measurement_theta_min      8.2041
_cell_volume                     327.535(19)
_computing_cell_refinement       'APEX2 v2013.4-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.25'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        37.000
_diffrn_reflns_theta_max         36.995
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.99967
_exptl_transmission_factor_min   0.99932
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.013(2)
_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   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                823
_reflns_number_total             882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05196_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4002705.cif.'
_cod_database_code               4002705
_shelxl_version_number           2014-3
_shelx_res_checksum              40693
_shelx_hkl_checksum              21563