#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000397
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_Publ_section_title
;
A study of Ba and Ba0.9Eu0.1 sialon S-phases Ba(Eu)2AlxSi12-xN16-xO2+x
by X-ray single crystal and powder diffraction, luminescence spectroscopy
and solid state nuclear magnetic resonance
;
loop_
_publ_author_name
'Esmaeilzadeh, Saeid'
'Grins, Jekabs'
'Shen, Zhijian'
'Eden, Mattias'
'Thiaux, Marie'
_chemical_name_common             'Ba sialon'
_chemical_formula_moiety    'Al N7 O2 Si5, Ba'
_chemical_formula_sum     'Al Ba N7 O2 Si5'
_chemical_formula_weight          434.83
'
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    'I m m 2'
_symmetry_space_group_name_Hall   'I 2 -2'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, z'
 'x, -y, z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z+1/2'
 'x+1/2, -y+1/2, z+1/2'
_cell_length_a                    8.2300(10)
_cell_length_b                    9.6550(10)
_cell_length_c                    4.9093(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      390.10(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell-measurement_radiation       'Cu K\a1'
_cell_measurement_reflns_used     36
_cell_measurement_theta_min       7.06
_cell_measurement_theta_max       40.15
_exptl_crystal_description        'prism'
_exptl_crystal_colour             colourless
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
 0  0  1 0.0257
 0  0 -1 0.0709
 0  1  0 0.0467
 0 -1  0 0.0774
 1  0  0 0.0516
-1  0  0 0.0774
_exptl_crystal_size_max           0.129
_exptl_crystal_size_mid           0.124
_exptl_crystal_size_min           0.097
_exptl_crystal_density_diffrn     3.702
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              408
_exptl_absorpt_coefficient_mu     5.963
_exptl_absorpt_correction_type    'analytical'
_exptl_absorpt_correction_T_min   0.468
_exptl_absorpt_correction_T_max   0.561
_exptl_absorpt_process_details    'x-red,1996'
'
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'STOE, IPDS'
_diffrn_measurement_method        'Phi rotation'
_diffrn_reflns_number             1382
_diffrn_reflns_av_R_equivalents   0.0740
_diffrn_reflns_av_sigmaI/netI     0.0444
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.25
_diffrn_reflns_theta_max          27.90
_reflns_number_total              520
_reflns_number_gt                 515
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+2.5181P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.02(4)
_refine_ls_number_reflns          520
_refine_ls_number_parameters      45
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0351
_refine_ls_R_factor_gt            0.0349
_refine_ls_wR_factor_ref          0.0954
_refine_ls_wR_factor_gt           0.0952
_refine_ls_goodness_of_fit_ref    1.138
_refine_ls_restrained_S_all       1.137
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba Ba 0.0000 0.0000 0.1966(3) 0.0269(3) Uani 1 4 d S . .
Si Si 0.0000 0.3405(2) 0.6526(4) 0.0089(5) Uani 1 2 d S . .
Si2 Si 0.80678(16) 0.33690(14) 0.15879(18) 0.0063(3) Uani 0.75 1 d P . .
Al2 Al 0.80678(16) 0.33690(14) 0.15879(18) 0.0063(3) Uani 0.25 1 d P . .
O1 O 0.7289(8) 0.5000 0.1324(13) 0.0125(14) Uani 0.50 2 d SP . .
N1 N 0.7289(8) 0.5000 0.1324(13) 0.0125(14) Uani 0.50 2 d SP . .
O O 0.0000 0.5000 0.568(2) 0.0194(18) Uani 1 4 d S . .
N3 N 0.8280(6) 0.2767(5) 0.4985(10) 0.0125(9) Uani 1 1 d . . .
N4 N 0.0000 0.3152(7) -0.0027(14) 0.0081(11) Uani 1 2 d S . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ba 0.0324(4) 0.0185(3) 0.0297(6) 0.000 0.000 0.000
Si 0.0054(7) 0.0162(9) 0.0050(12) 0.0016(7) 0.000 0.000
Si2 0.0065(5) 0.0075(6) 0.0049(8) 0.0008(5) 0.0003(5) -0.0005(4)
Al2 0.0065(5) 0.0075(6) 0.0049(8) 0.0008(5) 0.0003(5) -0.0005(4)
O1 0.009(2) 0.016(3) 0.013(4) 0.000 0.001(2) 0.000
N1 0.009(2) 0.016(3) 0.013(4) 0.000 0.001(2) 0.000
O 0.033(5) 0.003(3) 0.022(4) 0.000 0.000 0.000
N3 0.0105(17) 0.019(2) 0.008(2) 0.002(2) -0.0016(17) -0.0080(19)
N4 0.007(2) 0.014(3) 0.004(3) 0.002(3) 0.000 0.000
'