data_36042-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                36042
_audit_creation_date               1983/12/31
_chemical_name_systematic
;
Strontium Barium Silicate (1.9/0.1/1) - Alpha
;
_chemical_formula_structural       'Sr1.9 Ba0.1 Si O4'
_chemical_formula_sum              'Ba0.1 O4 Si1 Sr1.9'
_publ_section_title
;
Structures of twinned Sr2 Si O4-beta and of Sr1.9 Ba0.1 Si O4-alpha
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica C (39,1983-)' 1983 39 29 34 ACSCEE
_publ_author_name                  'Catti, M.;Gazzoni, G.;Ivaldi, G.'
_cell_length_a                     5.674(1)
_cell_length_b                     7.086(2)
_cell_length_c                     9.745(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       391.81
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m n b'
_symmetry_Int_Tables_number        62
_refine_ls_R_factor_all            .052
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, y+.5, -z+.5'
  2	'-x+.5, y, z'
  3	'x+.5, -y+.5, z+.5'
  4	'-x, -y, -z'
  5	'-x, -y+.5, z+.5'
  6	'x+.5, -y, -z'
  7	'-x+.5, y+.5, -z+.5'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+	2
O2-	-2
Si4+	4
Sr2+	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
Sr1 Sr2+ 4 c 0.25 0.3403(1) 0.5798(8) 0.95 0 
Ba1 Ba2+ 4 c 0.25 0.3403(1) 0.5798(8) 0.05 0 
Sr2 Sr2+ 4 c 0.25 -.0014(1) 0.30222(8) 0.95 0 
Ba2 Ba2+ 4 c 0.25 -.0014(1) 0.30222(8) 0.05 0 
Si1 Si4+ 4 c 0.25 0.7788(3) 0.5835(2) 1. 0 
O1 O2- 4 c 0.25 1.004(1) 0.5683(8) 1. 0 
O2 O2- 4 c 0.25 0.676(1) 0.4339(7) 1. 0 
O3 O2- 8 d 0.480(1) 0.7070(9) 0.6639(7) 1. 0 

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+ 0.0203(4) 0.0072(3) 0.0064(3) 0 0 -.0005(2)
Ba1 Ba2+ 0.0203(4) 0.0072(3) 0.0064(3) 0 0 -.0005(2)
Sr2 Sr2+ 0.0207(4) 0.0073(3) 0.0030(3) 0 0 -.0002(2)
Ba2 Ba2+ 0.0207(4) 0.0073(3) 0.0030(3) 0 0 -.0002(2)
Si1 Si4+ 0.0101(9) 0.0069(8) 0.0020(8) 0 0 0.0000(7)
O1 O2- 0.099(9) 0.008(3) 0.007(3) 0 0 -.001(3)
O2 O2- 0.11(1) 0.009(3) 0.003(3) 0 0 0
O3 O2- 0.011(2) 0.041(3) 0.047(4) -.008(2) -.014(3) 0.034(3)
#End of data_36042-ICSD


