Synthesis, crystal structure, and luminescence properties of a new nitride polymorph, β-Sr0.98Eu0.02AlSi4N7
Yoshimura, Fumitaka; Yamane, Hisanori; Nagasako, Makoto; Journal of Solid State Chemistry 258 (2018) 664–673; doi:10.1016/j.jssc.2017.11.037

data_1561283
_publ_section_title
;
 Synthesis, crystal structure, and luminescence properties of a new
 nitride polymorph, \b-Sr0.98Eu0.02AlSi4N7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              664
_journal_page_last               673
_journal_paper_doi               10.1016/j.jssc.2017.11.037
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'Al Eu0.02 N7 Si4 Sr0.98'
_chemical_formula_weight         326.32
_chemical_name_common
;
strontium europium aluminum silicon nitride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7175(3)
_cell_length_b                   21.3103(6)
_cell_length_c                   4.9483(2)
_cell_measurement_reflns_used    31876
_cell_measurement_temperature    301.(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.91
_cell_volume                     1235.61(7)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v4.2.7'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et "al.," 2005)'
_diffrn_ambient_temperature      301.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            31875
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            vermilion
_exptl_crystal_density_diffrn    3.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.382
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.379(5)
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.6070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                2813
_reflns_number_total             2834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc5.cif
_cod_data_source_block           Sr1147_red_2
_cod_database_code               1561283