Ca18.75Li10.5[Al39N55]:Eu2+—Supertetrahedron Phosphor for Solid-State Lighting
Wagatha, Peter; Pust, Philipp; Weiler, Volker; Wochnik, Angela S.; Schmidt, Peter J.; Scheu, Christina; Schnick, Wolfgang; Chemistry of Materials 28 (2016) 1220–; doi:10.1021/acs.chemmater.5b04929

data_4002664
_publ_section_title
;
 Ca18.75Li10.5[Al39N55]:Eu2+---Supertetrahedron Phosphor for Solid-State
 Lighting
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1220
_journal_paper_doi               10.1021/acs.chemmater.5b04929
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'Al156 N220, 6.976(Li3), 75(Ca), 21.12(Li)'
_chemical_formula_sum            'Al156 Ca75.04 Li42.05 N220'
_chemical_formula_weight         10590.50
_chemical_name_common            'Calcium lithium nitridoaluminate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                   22.415(3)
_cell_length_b                   22.415(3)
_cell_length_c                   22.415(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.95
_cell_volume                     11262(3)
_computing_cell_refinement       'Stoe IPDS software package, Darmstadt 2002'
_computing_data_collection       'Stoe IPDS software package, Darmstadt 2002'
_computing_data_reduction        'Stoe IPDS software package, Darmstadt 2002'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28998
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.45549
_exptl_absorpt_correction_T_min  0.39876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Platon Mulabsscan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10389.9
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                646
_reflns_number_total             854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04929_si_002.cif
_cod_data_source_block           Ca18.75Li10.5Al39N55
_cod_depositor_comments          'Adding full bibliography for 4002664.cif.'
_cod_original_cell_volume        11263(2)
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4002664