data_2013138 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first i11 _journal_page_last i14 _publ_section_title ; Barium-deficient celsian, Ba~1-x~Al~2-2x~Si~2+2x~O~8~ (x = 0.06 or 0.20) ; loop_ _publ_author_name 'Skellern, Matthew G.' 'Howie, R. Alan' 'Lachowski, Eric E.' 'Skakle, Janet M. S.' _chemical_name_common celsian _chemical_formula_moiety 'Al1.88 Ba0.94 O8 Si2.12' _chemical_formula_sum 'Al1.88 Ba0.94 O8 Si2.12' _chemical_formula_weight 367.03 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 8.633(6) _cell_length_b 13.063(8) _cell_length_c 7.214(5) _cell_angle_alpha 90 _cell_angle_beta 115.17(5) _cell_angle_gamma 90 _cell_volume 736.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 3.311 _diffrn_ambient_temperature 298(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ba1 0.28270(5) 0.0000 0.13057(6) 0.0203(2) Uani d SP 0.938(5) . . Ba Al1 0.00832(15) 0.18272(9) 0.22450(18) 0.0167(4) Uani d P 0.469(2) . . Al Si1 0.00832(15) 0.18272(9) 0.22450(18) 0.0167(4) Uani d P 0.531(2) . . Si Al2 0.20313(15) 0.38148(10) 0.34697(18) 0.0165(3) Uani d P 0.469(2) . . Al Si2 0.20313(15) 0.38148(10) 0.34697(18) 0.0165(3) Uani d P 0.531(2) . . Si O1 0.0000 0.1381(3) 0.0000 0.0192(8) Uani d S 1 . . O O2 0.1209(6) 0.5000 0.2878(8) 0.0220(9) Uani d S 1 . . O O3 0.3266(5) 0.3626(3) 0.2241(5) 0.0259(7) Uani d . 1 . . O O4 0.0251(4) 0.3101(3) 0.2520(6) 0.0250(7) Uani d . 1 . . O O5 0.1865(4) 0.1264(3) 0.3970(5) 0.0245(7) Uani d . 1 . . O loop_ _atom_site_aniso_label _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 Ba1 0.0171(3) 0.0182(3) 0.0232(3) 0.000 0.00635(16) 0.000 Al1 0.0166(6) 0.0131(6) 0.0185(6) -0.0017(4) 0.0056(4) -0.0002(4) Si1 0.0166(6) 0.0131(6) 0.0185(6) -0.0017(4) 0.0056(4) -0.0002(4) Al2 0.0170(6) 0.0140(6) 0.0166(6) -0.0013(4) 0.0054(4) 0.0003(4) Si2 0.0170(6) 0.0140(6) 0.0166(6) -0.0013(4) 0.0054(4) 0.0003(4) O1 0.023(2) 0.0156(19) 0.0177(18) 0.000 0.0076(16) 0.000 O2 0.020(2) 0.0100(18) 0.032(2) 0.000 0.0071(18) 0.000 O3 0.0267(16) 0.0248(17) 0.0249(16) 0.0031(13) 0.0096(13) 0.0016(13) O4 0.0231(15) 0.0182(15) 0.0337(17) -0.0008(12) 0.0120(13) 0.0031(13) O5 0.0232(15) 0.0255(16) 0.0221(15) 0.0004(13) 0.0072(12) -0.0030(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba1 O2 3_545 2.645(5) ? Ba1 O1 . 2.853(3) ? Ba1 O1 5 2.853(3) ? Ba1 O5 2 2.910(4) ? Ba1 O5 . 2.910(4) ? Ba1 O3 8_545 2.933(4) ? Ba1 O3 7 2.933(4) ? Ba1 O4 4 3.120(4) ? Ba1 O4 3_545 3.120(4) ? Ba1 Si1 5 3.619(2) ? Ba1 Al1 5 3.619(2) ? Ba1 Al1 6 3.619(2) ? Al1 O4 . 1.675(4) ? Al1 O3 4_455 1.676(4) ? Al1 O5 . 1.682(4) ? Al1 O1 . 1.694(2) ? Al1 Ba1 5 3.619(2) ? Al2 O3 . 1.669(4) ? Al2 O4 . 1.675(4) ? Al2 O2 . 1.681(2) ? Al2 O5 7_556 1.683(4) ? Al2 Ba1 3_455 3.632(3) ? Al2 Ba1 7 3.826(3) ? O1 Si1 6 1.694(2) ? O1 Al1 6 1.694(2) ? O1 Ba1 5 2.853(3) ? O2 Si2 2_565 1.681(2) ? O2 Al2 2_565 1.681(2) ? O2 Ba1 3_455 2.645(5) ? O3 Si1 4 1.676(4) ? O3 Al1 4 1.676(4) ? O3 Ba1 7 2.933(4) ? O4 Ba1 3_455 3.120(4) ? O5 Si2 7_556 1.683(4) ? O5 Al2 7_556 1.683(4) ?