Narrow-Band Yellow-Orange Emitting La3‒xCa1.5xSi6N11:Eu2+ (x ≈ 0.77): A Promising Phosphor for Next-Generation Amber pcLEDs
Maak, Christian; Durach, Dajana; Martiny, Christoph; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials 30 (2018) 3552–; doi:10.1021/acs.chemmater.8b01401

data_4003090
_publ_section_title
;
 Narrow-Band Yellow-Orange Emitting La3--xCa1.5xSi6N11:Eu2+ (x &#x2248;
 0.77): A Promising Phosphor for Next-Generation Amber pcLEDs
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3552
_journal_paper_doi               10.1021/acs.chemmater.8b01401
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'Ca1.16 La2.23 N11 Si6'
_chemical_formula_weight         678.42
_chemical_name_common            La2.23Ca1.16Si6N11
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1142(6)
_cell_length_b                   10.1142(6)
_cell_length_c                   4.8988(3)
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.8315
_cell_measurement_theta_min      2.8481
_cell_volume                     501.13(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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      295(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11086
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.469
_diffrn_reflns_theta_min         4.030
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    10.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    4.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Flack x determined using 419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         947
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+0.7849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0372
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                943
_reflns_number_total             947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b01401_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        501.13(7)
_cod_database_code               4003090
_shelxl_version_number           2014-3
_shelx_res_checksum              84915
_shelx_hkl_checksum              89901