Ca[LiAl3N4]:Eu2+—A Narrow-Band Red-Emitting Nitridolithoaluminate
Pust, Philipp; Wochnik, Angela S.; Baumann, Elen; Schmidt, Peter J.; Wiechert, Detlef; Scheu, Christina; Schnick, Wolfgang; Chemistry of Materials 26 (2014) 3544–; doi:10.1021/cm501162n

data_4001979
_publ_contact_author
;
        Prof. Dr. Wolfgang Schnick
        Department Chemie
        Ludwig-Maximilians-Universitaet Muenchen
        Butenandtstrasse 5 - 13 (D)
        D 81377 Muenchen
        Germany
;
_publ_section_title
;
 Ca[LiAl3N4]:Eu2+---A Narrow-Band Red-Emitting Nitridolithoaluminate
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3544
_journal_paper_doi               10.1021/cm501162n
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'Al3 N4, Ca, Li'
_chemical_formula_sum            'Al3 Ca Li N4'
_chemical_formula_weight         184.00
_chemical_name_common            'Clacium litho nitridoaluminate'
_chemical_name_systematic
; 
  Clacium litho nitridoaluminate  
;
_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_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            16
_cell_length_a                   11.1600(16)
_cell_length_b                   11.1600(16)
_cell_length_c                   12.865(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      3.65
_cell_volume                     1602.3(5)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v3.0.25'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_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 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       'mix of omega and phi scans'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0179
_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       -17
_diffrn_reflns_number            22951
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.02829
_exptl_absorpt_correction_T_min  0.79821
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ' Platon Mulabsscan'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                884
_reflns_number_total             1014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm501162n_si_001.cif
_cod_data_source_block           CaLiAl3N4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4001979.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4001979