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_1561282
_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_absolute_configuration ad
_chemical_formula_sum            'Al Eu0.02 N7 Si4 Sr0.98'
_chemical_formula_weight         326.96
_chemical_name_common
;
strontium europium aluminum silicon nitride
;
_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'
_audit_creation_method           'APEX3 v2016.9-0'
_cell_angle_alpha                90
_cell_angle_beta                 111.6550(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.10620(10)
_cell_length_b                   9.09530(10)
_cell_length_c                   8.98020(10)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      38.8790
_cell_measurement_theta_min      2.7035
_cell_volume                     615.366(12)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_collection       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'APEX3 v2015.9-0 (Bruker AXS)'
_computing_molecular_graphics    'VESTA v3.3.2 (Momma & Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et "al.," 2005)'
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5928
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    9.667
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thick-platelet
_exptl_crystal_F_000             627
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.740
_refine_ls_abs_structure_details
;

Flack x determined using 2540 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(8)
_refine_ls_extinction_coef       0.0065(11)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0208P)^2^+2.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                5647
_reflns_number_total             5928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc3.cif
_cod_data_source_block           Sr1147green
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561282
_shelx_res_checksum              66386
_shelx_hkl_checksum              62122