data_SBSON
_audit_creation_date              2015-08-03
_audit_creation_method            'Materials Studio'
_chemical_name_systematic          'Strontium Barium Silicate Oxynitride'
_chemical_formula_structural       'Sr2.85 Ba0.15 Si N O4'
_chemical_formula_sum              'Ba0.15 N O4 Si Sr2.85'
_cell_length_a                    5.6796(4)
_cell_length_b                    7.1386(6)
_cell_length_c                    9.7639(1)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
_cell_volume                      395.88
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M    'P m n b'
_symmetry_Int_Tables_number       62
_symmetry_space_group_name_Hall	'-P_2bc_2a'
_symmetry_cell_setting            orthorhombic
_refine_ls_R_factor_all            .047
_cell_measurement_temperature     300(2)
_diffrn_ambient_temperature       295(1)
_diffrn_reflns_theta_full         40.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type   'BrukerAxs D2 PHASER diffractometer' 
_diffrn_radiation_wavelength      0.71073
_computing_structure_refinement   'TOPAS'  
_exptl_crystal_density_diffrn     3.769
_computing_R-Bragg                1.447
_computing_crystallite_size       202.7
_exptl_mol_weight                 376.42
_exptl_crystal_colour             colourless
_exptl_crystal_description        block
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x,y,z'
2 '-x,1/2-y,1/2+z'
3 '1/2+x,-y,-z'
4 '1/2-x,1/2+y,1/2-z'
5 '-x,-y,-z'
6 'x,1/2+y,1/2-z'
7 '1/2-x,y,z'
8 '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3-	-3
Si4+	4
Sr2+	2
Ba2+    2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
_atom_site_adp_type
Sr1 Sr2+ 4 c 0.24994  0.34014  0.58431  0.95 0 0.00000 Uiso 
Ba1 Ba2+ 4 c 0.24994  0.34014  0.58431  0.05 0 0.00000 Uiso
Sr2 Sr2+ 4 c 0.23628  0.00114  0.30213  0.95 0 0.00000 Uiso
Ba2 Ba2+ 4 c 0.23628  0.00114  0.30213  0.05 0 0.00000 Uiso
Si1 Si4+ 4 c 0.26068  0.78860  0.59495  0.5 0 0.00000 Uiso
O1 O2- 4 c 0.31312  0.99852  0.56233  1.0 0 0.00000 Uiso
N1 N3- 4 c 0.27104  0.68820  0.43588  0.5 0 0.00000 Uiso
O2 O2- 8 d 0.47287  0.71935  0.65649  1.0 0 0.00000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 Sr2+ 0.01012(2) 0.00141(1) 0.0071(2) 0 0 -.0027(4)
Ba1 Ba2+ 0.01013(3) 0.00141(1) 0.0071(2) 0 0 -.0027(4)
Sr2 Sr2+ 0.01074(5) 0.00543(3) 0.0417(1) 0 0 -.0012(4)
Ba2 Ba2+ 0.01074(5) 0.00543(3) 0.0417(1) 0 0 -.0012(4)
Si1 Si4+ 0.02014(7) 0.0088(5) 0.0004(5) 0 0 0.0000(5)
O1 O2- 0.0074(9) 0.0045(3) 0.0147(3) 0 0 -.0009(3)
O2 O2- 0.1014(1) 0.0021(3) 0.0323(3) 0 0 0.014(7)
O3 O2- 0.01452(2) 0.0401(3) 0.0471(4) -.004(2) -.0114(3) 0.0301(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Si1 O1 1.588 . S
Si1 O1 1.561 7 S
Si1 N1 1.712 . S
Si1 N1 1.720 7 S
Si1 O2 1.435 . S
Si1 O2 1.538 7 S
#End of data_SBSON