#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015696
loop_
_publ_author_name
'Kolitsch, Uwe'
'Wierzbicka, Maria'
'Tillmanns, Ekkehart'
_publ_section_title
;
 BaY₂Si₃O₁₀: a new flux-grown trisilicate
;
_journal_coeditor_code           IZ3015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i97
_journal_page_last               i99
_journal_paper_doi               10.1107/S010827010604203X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ba Y2 Si3 O10'
_chemical_formula_structural     'Ba Y2 (Si3 O10)'
_chemical_formula_sum            'Ba O10 Si3 Y2'
_chemical_formula_weight         559.43
_chemical_name_common            'barium yttrium silicate'
_chemical_name_systematic
;
barium diyttrium triscilicate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3990(10)
_cell_length_b                   12.179(2)
_cell_length_c                   6.8520(10)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     432.28(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski et al.,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2005)'
_computing_data_reduction
'DENZO (Otwinowski et al.,  2003) and SCALEPACK'
_computing_molecular_graphics
;
ATOMS (Shape Software, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3139
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.277
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.2384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski et al.,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.286
_refine_ls_extinction_coef       0.0116(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.02P)²+0.43P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                1578
_reflns_number_total             1636
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2015696
_cod_database_fobs_code          2015696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_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
Ba Ba1 0.76082(3) 0.2500 0.01992(2) 0.00954(5) Uani d S 1
Y Y1 0.15801(3) 0.098858(14) 0.68431(2) 0.00637(5) Uani d . 1
Si Si1 0.58242(13) 0.2500 0.48917(10) 0.00570(12) Uani d S 1
Si Si2 0.30379(9) 0.06205(4) 0.21344(7) 0.00579(9) Uani d . 1
O O1 0.3723(4) 0.2500 0.6158(3) 0.0078(3) Uani d S 1
O O2 0.8766(3) 0.2500 0.6344(3) 0.0069(3) Uani d S 1
O O3 0.5483(3) 0.14287(12) 0.3397(2) 0.0105(2) Uani d . 1
O O4 0.4308(3) -0.05455(11) 0.1907(2) 0.0105(2) Uani d . 1
O O5 0.1652(3) 0.12347(12) 0.0030(2) 0.0107(2) Uani d . 1
O O6 0.1002(3) 0.05192(12) 0.3511(2) 0.0088(2) Uani d . 1
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 0.01005(8) 0.01136(8) 0.00778(8) 0.000 0.00344(5) 0.000
Y1 0.00760(9) 0.00671(9) 0.00475(9) -0.00103(5) 0.00167(6) -0.00053(5)
Si1 0.0050(3) 0.0074(3) 0.0048(3) 0.000 0.0015(2) 0.000
Si2 0.0062(2) 0.0067(2) 0.0046(2) 0.00039(16) 0.00165(16) 0.00015(15)
O1 0.0075(8) 0.0071(8) 0.0104(8) 0.000 0.0050(6) 0.000
O2 0.0058(7) 0.0069(8) 0.0068(8) 0.000 -0.0004(6) 0.000
O3 0.0087(6) 0.0129(6) 0.0105(6) -0.0034(5) 0.0036(5) -0.0051(5)
O4 0.0102(6) 0.0090(6) 0.0115(6) 0.0020(5) 0.0015(5) -0.0007(5)
O5 0.0138(6) 0.0127(6) 0.0050(6) 0.0047(5) 0.0016(5) 0.0015(5)
O6 0.0094(6) 0.0112(6) 0.0070(6) -0.0038(5) 0.0042(4) -0.0023(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Y1 O4 1_556 3_656 85.04(6) no
O5 Y1 O6 1_556 3_556 93.14(5) no
O4 Y1 O6 3_656 3_556 111.25(5) no
O5 Y1 O6 1_556 . 170.62(5) no
O4 Y1 O6 3_656 . 99.51(6) no
O6 Y1 O6 3_556 . 77.59(5) no
O5 Y1 O1 1_556 . 103.05(6) no
O4 Y1 O1 3_656 . 76.43(6) no
O6 Y1 O1 3_556 . 162.79(6) no
O6 Y1 O1 . . 86.05(6) no
O5 Y1 O2 1_556 1_455 82.36(6) no
O4 Y1 O2 3_656 1_455 141.78(5) no
O6 Y1 O2 3_556 1_455 105.36(5) no
O6 Y1 O2 . 1_455 98.62(6) no
O1 Y1 O2 . 1_455 71.59(5) no
O1 Si1 O2 . . 112.73(10) no
O1 Si1 O3 . . 111.41(7) no
O2 Si1 O3 . . 107.61(7) no
O1 Si1 O3 . 4_565 111.41(7) no
O2 Si1 O3 . 4_565 107.61(7) no
O3 Si1 O3 . 4_565 105.72(11) no
O4 Si2 O5 . . 115.34(8) no
O4 Si2 O6 . . 111.29(8) no
O5 Si2 O6 . . 109.39(8) no
O4 Si2 O3 . . 105.88(7) no
O5 Si2 O3 . . 106.79(8) no
O6 Si2 O3 . . 107.73(7) no
Si1 O3 Si2 . . 136.35(9) yes
Si2 Si1 Si2 . 4_565 96.12(4) yes
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
Si1 O1 . 1.611(2) yes
Si1 O2 . 1.619(2) yes
Si1 O3 . 1.6368(14) yes
Si1 O3 4_565 1.6368(14) no
Si2 O4 . 1.6037(15) yes
Si2 O5 . 1.6096(15) yes
Si2 O6 . 1.6421(14) yes
Si2 O3 . 1.6781(15) yes
Y1 O5 1_556 2.1935(14) yes
Y1 O4 3_656 2.2092(15) yes
Y1 O6 3_556 2.2769(14) yes
Y1 O6 . 2.2883(14) yes
Y1 O1 . 2.2920(11) yes
Y1 O2 1_455 2.3497(12) yes
Ba1 O5 4_665 2.7013(14) yes
Ba1 O5 1_655 2.7013(14) no
Ba1 O4 3_655 2.8245(14) yes
Ba1 O4 2_655 2.8245(14) no
Ba1 O2 1_554 2.881(2) yes
Ba1 O1 1_554 2.965(2) yes
Ba1 O3 4_565 3.0392(15) yes
Ba1 O3 . 3.0392(15) no
