Study of Sialon S-phases M~2~Al~x~Si~12-x~N~16-x~O~2+x~, M = Ba and Ba~0.9~Eu~0.1~, by X-ray Single Crystal Diffraction, X-ray Powder Diffraction, and Solid-State Nuclear Magnetic Resonance
Esmaeilzadeh, Saeid; Grins, Jekabs; Shen, Zhijian; Edén, Mattias; Thiaux, Marie; Chemistry of Materials 16 (2004) 2113–2120; doi:10.1021/cm031129l

data_4000397
_publ_section_title
;
 Study of Sialon S-phases M~2~Al~x~Si~12-x~N~16-x~O~2+x~,
 M = Ba and Ba~0.9~Eu~0.1~, by X-ray Single Crystal Diffraction,
 X-ray Powder Diffraction, and Solid-State Nuclear Magnetic Resonance
;
_journal_coden_ASTM              CMATEX
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2113
_journal_page_last               2120
_journal_paper_doi               10.1021/cm031129l
_journal_volume                  16
_journal_year                    2004
_chemical_formula_moiety         'Al N7 O2 Si5, Ba'
_chemical_formula_sum            'Al Ba N7 O2 Si5'
_chemical_formula_weight         434.83
_chemical_name_common            'Ba sialon'
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2300(10)
_cell_length_b                   9.6550(10)
_cell_length_c                   4.9093(8)
_cell_measurement_radiation      'Cu K\a1'
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.15
_cell_measurement_theta_min      7.06
_cell_volume                     390.10(9)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE, IPDS'
_diffrn_measurement_method       'Phi rotation'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1382
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.963
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   x-red,1996
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+2.5181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                515
_reflns_number_total             520
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000397