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_1561906
_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 aluminum silicon nitride
;
_chemical_name_systematic
;
monobarium trialuminum tetrasilicon nonanitrogen
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.028(2)
_cell_length_b                   53.353(9)
_cell_length_c                   5.9215(11)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.055
_cell_volume                     3168.1(10)
_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 0.993
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7353
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.054
_exptl_absorpt_coefficient_mu    5.965
_exptl_absorpt_correction_T_max  0.912427
_exptl_absorpt_correction_T_min  0.551183
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;               
 (NUMABS; "Higashi," 1999)            
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3425
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.814
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.351
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1048
_reflns_number_total             1782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-228-258.cif
_cod_data_source_block           2
_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 
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_cod_database_code               1561906
_shelx_res_checksum              2311
_shelx_hkl_checksum              33724