Synthesis, crystal structure and photoluminescence of (Ba0.99Eu0.01)Al3Si4N9
Yamane, Hisanori; Yoshimura, Fumitaka; Journal of Solid State Chemistry 228 (2015) 258–265; doi:10.1016/j.jssc.2015.04.046

data_1561905
_publ_section_title
;
 Synthesis, crystal structure and photoluminescence of
 (Ba0.99Eu0.01)Al3Si4N9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              258
_journal_page_last               265
_journal_paper_doi               10.1016/j.jssc.2015.04.046
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety
;
Al3 N3 Si4, N1.50,(N0.50), N, N, N, Ba0.99, Eu0.01
;
_chemical_formula_sum            'Al3 Ba0.99 Eu0.01 N9 Si4'
_chemical_formula_weight         456.88
_chemical_name_common
;
barium europium aluminum silicon nitride
;
_chemical_name_systematic
;
0.99barium 0.01europium trialuminum tetrasilicon nonanitrogen
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.8428(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8376(4)
_cell_length_b                   26.6895(12)
_cell_length_c                   5.8393(3)
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.055
_cell_volume                     796.92(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 2005)'
_computing_molecular_graphics    'VESTA (Momma & "Izumi," 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et "al.," 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7621
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    5.928
_exptl_absorpt_correction_T_max  0.852101
_exptl_absorpt_correction_T_min  0.712259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;               
NUMABS; Higashi 1999            
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.808
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.335
_refine_diff_density_min         -12.541
_refine_diff_density_rms         0.469
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2262
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-228-258.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1561905
_shelx_res_checksum              80502
_shelx_hkl_checksum              62358