Synthesis and crystal structure of a new aluminum-silicon-nitride phosphor containing boron, Ba 5 B 2 Al 4 Si 32 N 52 :Eu
Yoshimura, Fumitaka; Yamane, Hisanori; Nagasako, Makoto; Journal of Solid State Chemistry 251 (2017) 43–49; doi:10.1016/j.jssc.2017.03.028

data_1560434
_publ_section_title
;
 Synthesis and crystal structure of a new aluminum-silicon-nitride
 phosphor containing boron, Ba 5 B 2 Al 4 Si 32 N 52 :Eu
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              43
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2017.03.028
_journal_volume                  251
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_sum            'Al4 B2 Ba5 N52 Si32'
_chemical_formula_weight         2443.64
_chemical_name_common            'barium boron aluminum silicon nitride'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.074(4)
_cell_angle_beta                 112.330(3)
_cell_angle_gamma                94.080(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7879(11)
_cell_length_b                   9.7920(11)
_cell_length_c                   12.7226(15)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.577
_cell_measurement_theta_min      2.902
_cell_volume                     1113.4(2)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'VESTA v2.1.6 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'APEX2 v2014.11-0 (Bruker AXS)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       '\w, \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35805
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.645
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.2657
_exptl_transmission_factor_min   0.1824
_refine_diff_density_max         3.094
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.355
_refine_ls_abs_structure_details
;
 Flack x determined using 6117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0695P)^2^+26.2664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                13117
_reflns_number_total             13280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-251-43.cif
_cod_data_source_block           1
_cod_database_code               1560434
_shelx_res_checksum              14968
_shelx_hkl_checksum              10042