Discovery of New Nitridosilicate Phosphors for Solid State Lighting by the Single-Particle-Diagnosis Approach
Hirosaki, Naoto; Takeda, Takashi; Funahashi, Shiro; Xie, Rong-Jun; Chemistry of Materials 26 (2014) 4280–; doi:10.1021/cm501866x

data_4002022
_publ_section_title
;
 Discovery of New Nitridosilicate Phosphors for Solid State Lighting by
 the Single-Particle-Diagnosis Approach
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4280
_journal_paper_doi               10.1021/cm501866x
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Al7 Ba4.75 Eu0.25 N25 Si11'
_chemical_formula_weight         1538.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2014-02-03T19:09:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5928(2)
_cell_length_b                   21.3991(5)
_cell_length_c                   5.8889(2)
_cell_measurement_temperature    299(2)
_cell_volume                     1208.86(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'XSHEL (Bruker AXS,2002), VESTA  (Momma and Izumi, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.033
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    9.131
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 2001
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    4.226
_exptl_crystal_description       'rectangular pillar '
_exptl_crystal_F_000             1403.5
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.455
_refine_diff_density_min         -2.65
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+3.3458P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2420
_reflns_number_total             2889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm501866x_si_002.cif
_cod_data_source_block           6297010101_pnnm(58)
_cod_depositor_comments
'Adding full bibliography for 4002022--4002023.cif.'
_cod_original_cell_volume        1208.85(9)
_cod_database_code               4002022