#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:24:38 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/17/2311786.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_2311786
loop_
_publ_author_name
'Fulle, Kyle'
'Sanjeewa, Liurukara D.'
'McMillen, Colin D.'
'Kolis, Joseph W.'
_publ_section_title
;
 Crystal chemistry and the role of ionic radius in rare earth
 tetrasilicates:
 Ba₂RE₂Si₄O₁₂F₂ (RE
 = Er³⁺-Lu³⁺) and
 Ba₂RE₂Si₄O₁₃ (RE =
 La³⁺-Ho³⁺).
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              907
_journal_page_last               915
_journal_paper_doi               10.1107/S2052520617009544
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'Ba2 F2 O12 Si4 Yb2'
_chemical_formula_weight         963.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.7984(14)
_cell_angle_beta                 101.8656(14)
_cell_angle_gamma                92.9455(14)
_cell_formula_units_Z            1
_cell_length_a                   5.4461(3)
_cell_length_b                   7.1212(3)
_cell_length_c                   8.9128(4)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.46
_cell_volume                     319.66(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.468
_diffrn_source                   Ius
_exptl_absorpt_coefficient_mu    21.033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.003
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.357
_refine_ls_extinction_coef       0.0157(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+0.3644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1308
_reflns_number_total             1316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5005sup1.cif
_cod_data_source_block           Yb
_cod_database_code               2311786
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.351
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
Ba1 Ba 0.75833(5) 0.25733(4) 0.04525(3) 0.00949(13) Uani 1 1 d
Yb1 Yb 0.16280(3) 0.14859(3) 0.70082(2) 0.00604(12) Uani 1 1 d
Si1 Si 0.3840(2) 0.17724(18) 0.36874(14) 0.0055(2) Uani 1 1 d
Si2 Si 0.6777(2) 0.44045(18) 0.70994(14) 0.0059(3) Uani 1 1 d
O1 O 0.6134(6) 0.3116(5) 0.5185(4) 0.0107(7) Uani 1 1 d
O2 O 0.1666(6) 0.0892(5) 0.4379(4) 0.0098(7) Uani 1 1 d
O3 O 0.2543(6) 0.3256(5) 0.2741(4) 0.0103(7) Uani 1 1 d
O4 O 0.5059(6) 0.0142(5) 0.2486(4) 0.0116(7) Uani 1 1 d
O5 O 0.4457(6) 0.4165(5) 0.7918(4) 0.0108(7) Uani 1 1 d
O6 O 0.9300(6) 0.3783(5) 0.8018(4) 0.0091(7) Uani 1 1 d
F1 F 0.1513(6) 0.0991(5) 0.9267(4) 0.0186(6) Uani 1 1 d
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'
F F 0.0171 0.0103 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Ba1 F1 63.88(11) 2_656 1_654
F1 Ba1 O5 137.07(9) 2_656 2_666
F1 Ba1 O5 149.63(10) 1_654 2_666
F1 Ba1 O4 75.58(10) 2_656 2_655
F1 Ba1 O4 80.06(10) 1_654 2_655
O5 Ba1 O4 122.17(10) 2_666 2_655
F1 Ba1 O6 127.73(9) 2_656 2_766
F1 Ba1 O6 88.82(9) 1_654 2_766
O5 Ba1 O6 61.07(10) 2_666 2_766
O4 Ba1 O6 145.80(10) 2_655 2_766
F1 Ba1 O6 119.12(9) 2_656 1_554
F1 Ba1 O6 59.43(9) 1_654 1_554
O5 Ba1 O6 103.68(9) 2_666 1_554
O4 Ba1 O6 74.76(10) 2_655 1_554
O6 Ba1 O6 71.76(11) 2_766 1_554
F1 Ba1 O3 74.27(10) 2_656 1_655
F1 Ba1 O3 62.31(10) 1_654 1_655
O5 Ba1 O3 98.56(9) 2_666 1_655
O4 Ba1 O3 139.27(9) 2_655 1_655
O6 Ba1 O3 53.46(9) 2_766 1_655
O6 Ba1 O3 96.98(10) 1_554 1_655
F1 Ba1 O5 137.10(9) 2_656 1_554
F1 Ba1 O5 107.68(9) 1_654 1_554
O5 Ba1 O5 72.12(10) 2_666 1_554
O4 Ba1 O5 61.56(9) 2_655 1_554
O6 Ba1 O5 92.08(9) 2_766 1_554
O6 Ba1 O5 52.84(9) 1_554 1_554
O3 Ba1 O5 142.27(9) 1_655 1_554
F1 Ba1 F1 89.28(8) 2_656 1_554
F1 Ba1 F1 129.95(11) 1_654 1_554
O5 Ba1 F1 78.21(8) 2_666 1_554
O4 Ba1 F1 51.58(9) 2_655 1_554
O6 Ba1 F1 137.78(9) 2_766 1_554
O6 Ba1 F1 110.60(8) 1_554 1_554
O3 Ba1 F1 152.27(8) 1_655 1_554
O5 Ba1 F1 63.45(8) 1_554 1_554
F1 Ba1 O4 51.91(9) 2_656 .
F1 Ba1 O4 115.22(8) 1_654 .
O5 Ba1 O4 86.79(9) 2_666 .
O4 Ba1 O4 91.28(9) 2_655 .
O6 Ba1 O4 122.53(9) 2_766 .
O6 Ba1 O4 165.54(9) 1_554 .
O3 Ba1 O4 91.19(9) 1_655 .
O5 Ba1 O4 123.61(8) 1_554 .
F1 Ba1 O4 61.24(8) 1_554 .
F1 Ba1 Si2 101.60(7) 2_656 2_766
F1 Ba1 Si2 72.25(7) 1_654 2_766
O5 Ba1 Si2 80.64(7) 2_666 2_766
O4 Ba1 Si2 149.95(7) 2_655 2_766
O6 Ba1 Si2 26.22(7) 2_766 2_766
O6 Ba1 Si2 81.17(7) 1_554 2_766
O3 Ba1 Si2 27.49(7) 1_655 2_766
O5 Ba1 Si2 116.09(6) 1_554 2_766
F1 Ba1 Si2 157.71(6) 1_554 2_766
O4 Ba1 Si2 110.75(6) . 2_766
F1 Ba1 Si2 132.36(7) 2_656 1_554
F1 Ba1 Si2 82.96(6) 1_654 1_554
O5 Ba1 Si2 88.29(7) 2_666 1_554
O4 Ba1 Si2 65.29(7) 2_655 1_554
O6 Ba1 Si2 81.38(7) 2_766 1_554
O6 Ba1 Si2 26.10(7) 1_554 1_554
O3 Ba1 Si2 120.55(7) 1_655 1_554
O5 Ba1 Si2 26.75(6) 1_554 1_554
F1 Ba1 Si2 87.06(5) 1_554 1_554
O4 Ba1 Si2 148.26(6) . 1_554
Si2 Ba1 Si2 99.30(3) 2_766 1_554
F1 Yb1 O6 78.83(12) . 1_455
F1 Yb1 O5 99.82(13) . .
O6 Yb1 O5 79.54(13) 1_455 .
F1 Yb1 O4 74.96(12) . 2_656
O6 Yb1 O4 146.70(12) 1_455 2_656
O5 Yb1 O4 85.03(12) . 2_656
F1 Yb1 O2 160.87(12) . .
O6 Yb1 O2 116.01(12) 1_455 .
O5 Yb1 O2 94.98(12) . .
O4 Yb1 O2 94.47(12) 2_656 .
F1 Yb1 O2 92.15(12) . 2_556
O6 Yb1 O2 95.45(13) 1_455 2_556
O5 Yb1 O2 165.79(12) . 2_556
O4 Yb1 O2 105.62(12) 2_656 2_556
O2 Yb1 O2 75.14(13) . 2_556
F1 Yb1 Si2 115.31(9) . .
O6 Yb1 Si2 99.99(9) 1_455 .
O5 Yb1 Si2 23.55(9) . .
O4 Yb1 Si2 73.74(9) 2_656 .
O2 Yb1 Si2 75.57(9) . .
O2 Yb1 Si2 150.55(8) 2_556 .
F1 Yb1 Si2 94.79(8) . 1_455
O6 Yb1 Si2 21.43(9) 1_455 1_455
O5 Yb1 Si2 90.69(9) . 1_455
O4 Yb1 Si2 167.99(9) 2_656 1_455
O2 Yb1 Si2 97.09(9) . 1_455
O2 Yb1 Si2 80.63(9) 2_556 1_455
Si2 Yb1 Si2 106.01(3) . 1_455
F1 Yb1 Si1 160.35(8) . .
O6 Yb1 Si1 117.29(9) 1_455 .
O5 Yb1 Si1 73.98(9) . .
O4 Yb1 Si1 85.83(9) 2_656 .
O2 Yb1 Si1 22.11(9) . .
O2 Yb1 Si1 97.05(8) 2_556 .
Si2 Yb1 Si1 53.55(3) . .
Si2 Yb1 Si1 103.80(3) 1_455 .
F1 Yb1 Si1 91.64(8) . 2_656
O6 Yb1 Si1 166.90(9) 1_455 2_656
O5 Yb1 Si1 93.43(9) . 2_656
O4 Yb1 Si1 20.29(9) 2_656 2_656
O2 Yb1 Si1 75.35(9) . 2_656
O2 Yb1 Si1 93.86(9) 2_556 2_656
Si2 Yb1 Si1 75.82(3) . 2_656
Si2 Yb1 Si1 171.67(3) 1_455 2_656
Si1 Yb1 Si1 70.51(3) . 2_656
F1 Yb1 Si1 72.47(9) . 2_556
O6 Yb1 Si1 83.63(9) 1_455 2_556
O5 Yb1 Si1 162.62(9) . 2_556
O4 Yb1 Si1 107.21(9) 2_656 2_556
O2 Yb1 Si1 96.27(9) . 2_556
O2 Yb1 Si1 21.33(8) 2_556 2_556
Si2 Yb1 Si1 171.84(3) . 2_556
Si2 Yb1 Si1 74.81(3) 1_455 2_556
Si1 Yb1 Si1 118.29(2) . 2_556
Si1 Yb1 Si1 102.20(3) 2_656 2_556
F1 Yb1 Yb1 128.24(9) . 2_556
O6 Yb1 Yb1 109.65(9) 1_455 2_556
O5 Yb1 Yb1 131.83(9) . 2_556
O4 Yb1 Yb1 102.66(9) 2_656 2_556
O2 Yb1 Yb1 37.62(8) . 2_556
O2 Yb1 Yb1 37.52(8) 2_556 2_556
Si2 Yb1 Yb1 113.14(2) . 2_556
Si2 Yb1 Yb1 88.56(2) 1_455 2_556
Si1 Yb1 Yb1 59.59(2) . 2_556
Si1 Yb1 Yb1 83.29(2) 2_656 2_556
Si1 Yb1 Yb1 58.71(2) 2_556 2_556
O4 Si1 O2 115.08(19) . .
O4 Si1 O1 107.61(18) . .
O2 Si1 O1 110.22(18) . .
O4 Si1 O3 109.25(19) . .
O2 Si1 O3 107.02(19) . .
O1 Si1 O3 107.41(18) . .
O4 Si1 Yb1 128.92(14) . .
O2 Si1 Yb1 31.52(12) . .
O1 Si1 Yb1 78.72(12) . .
O3 Si1 Yb1 116.97(14) . .
O4 Si1 Yb1 29.07(12) . 2_656
O2 Si1 Yb1 111.26(13) . 2_656
O1 Si1 Yb1 83.22(12) . 2_656
O3 Si1 Yb1 133.47(14) . 2_656
Yb1 Si1 Yb1 109.49(3) . 2_656
O4 Si1 Yb1 92.75(13) . 2_556
O2 Si1 Yb1 30.42(12) . 2_556
O1 Si1 Yb1 139.72(13) . 2_556
O3 Si1 Yb1 97.50(13) . 2_556
Yb1 Si1 Yb1 61.71(2) . 2_556
Yb1 Si1 Yb1 102.20(3) 2_656 2_556
O6 Si2 O5 111.15(18) . .
O6 Si2 O1 109.63(18) . .
O5 Si2 O1 112.10(18) . .
O6 Si2 O3 105.88(18) . 2_666
O5 Si2 O3 110.32(19) . 2_666
O1 Si2 O3 107.51(18) . 2_666
O6 Si2 Yb1 110.68(13) . .
O5 Si2 Yb1 33.38(12) . .
O1 Si2 Yb1 82.02(12) . .
O3 Si2 Yb1 136.30(13) 2_666 .
O6 Si2 Yb1 30.17(12) . 1_655
O5 Si2 Yb1 124.18(14) . 1_655
O1 Si2 Yb1 79.48(12) . 1_655
O3 Si2 Yb1 117.60(13) 2_666 1_655
Yb1 Si2 Yb1 106.01(3) . 1_655
O6 Si2 Ba1 50.72(12) . 2_766
O5 Si2 Ba1 118.86(13) . 2_766
O1 Si2 Ba1 129.03(13) . 2_766
O3 Si2 Ba1 55.83(12) 2_666 2_766
Yb1 Si2 Ba1 145.78(4) . 2_766
Yb1 Si2 Ba1 71.80(2) 1_655 2_766
O6 Si2 Ba1 51.78(12) . 1_556
O5 Si2 Ba1 59.39(13) . 1_556
O1 Si2 Ba1 127.55(13) . 1_556
O3 Si2 Ba1 124.29(13) 2_666 1_556
Yb1 Si2 Ba1 67.07(2) . 1_556
Yb1 Si2 Ba1 70.50(2) 1_655 1_556
Ba1 Si2 Ba1 80.70(3) 2_766 1_556
Si2 O1 Si1 142.6(2) . .
Si1 O2 Yb1 126.37(18) . .
Si1 O2 Yb1 128.25(18) . 2_556
Yb1 O2 Yb1 104.86(13) . 2_556
Si1 O3 Si2 134.3(2) . 2_666
Si1 O3 Ba1 128.44(17) . 1_455
Si2 O3 Ba1 96.68(14) 2_666 1_455
Si1 O4 Yb1 130.64(19) . 2_656
Si1 O4 Ba1 125.09(17) . 2_655
Yb1 O4 Ba1 99.25(11) 2_656 2_655
Si1 O4 Ba1 104.74(15) . .
Yb1 O4 Ba1 95.91(11) 2_656 .
Ba1 O4 Ba1 88.72(9) 2_655 .
Si2 O5 Yb1 123.07(18) . .
Si2 O5 Ba1 121.38(17) . 2_666
Yb1 O5 Ba1 110.34(12) . 2_666
Si2 O5 Ba1 93.86(15) . 1_556
Yb1 O5 Ba1 91.50(11) . 1_556
Ba1 O5 Ba1 107.88(10) 2_666 1_556
Si2 O6 Yb1 128.40(19) . 1_655
Si2 O6 Ba1 103.06(15) . 2_766
Yb1 O6 Ba1 108.72(12) 1_655 2_766
Si2 O6 Ba1 102.12(15) . 1_556
Yb1 O6 Ba1 105.04(12) 1_655 1_556
Ba1 O6 Ba1 108.24(11) 2_766 1_556
Yb1 F1 Ba1 118.37(12) . 2_656
Yb1 F1 Ba1 111.42(12) . 1_456
Ba1 F1 Ba1 116.12(11) 2_656 1_456
Yb1 F1 Ba1 87.19(10) . 1_556
Ba1 F1 Ba1 90.72(8) 2_656 1_556
Ba1 F1 Ba1 129.95(11) 1_456 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 F1 2.686(3) 2_656
Ba1 F1 2.723(3) 1_654
Ba1 O5 2.758(3) 2_666
Ba1 O4 2.782(3) 2_655
Ba1 O6 2.811(3) 2_766
Ba1 O6 2.867(3) 1_554
Ba1 O3 2.948(3) 1_655
Ba1 O5 3.077(3) 1_554
Ba1 F1 3.281(3) 1_554
Ba1 O4 3.297(4) .
Ba1 Si2 3.5383(12) 2_766
Ba1 Si2 3.5674(12) 1_554
Yb1 F1 2.160(3) .
Yb1 O6 2.208(3) 1_455
Yb1 O5 2.216(3) .
Yb1 O4 2.236(3) 2_656
Yb1 O2 2.255(3) .
Yb1 O2 2.260(3) 2_556
Yb1 Si2 3.3756(12) .
Yb1 Si2 3.4430(12) 1_455
Yb1 Si1 3.4733(12) .
Yb1 Si1 3.4927(12) 2_656
Yb1 Si1 3.5053(13) 2_556
Yb1 Yb1 3.5791(4) 2_556
Si1 O4 1.596(3) .
Si1 O2 1.623(3) .
Si1 O1 1.633(3) .
Si1 O3 1.644(3) .
Si1 Yb1 3.4926(12) 2_656
Si1 Yb1 3.5053(13) 2_556
Si2 O6 1.605(3) .
Si2 O5 1.610(3) .
Si2 O1 1.625(3) .
Si2 O3 1.644(3) 2_666
Si2 Yb1 3.4430(12) 1_655
Si2 Ba1 3.5383(12) 2_766
Si2 Ba1 3.5674(12) 1_556
O2 Yb1 2.260(3) 2_556
O3 Si2 1.644(3) 2_666
O3 Ba1 2.948(3) 1_455
O4 Yb1 2.236(3) 2_656
O4 Ba1 2.782(3) 2_655
O5 Ba1 2.758(3) 2_666
O5 Ba1 3.077(3) 1_556
O6 Yb1 2.208(3) 1_655
O6 Ba1 2.811(3) 2_766
O6 Ba1 2.867(3) 1_556
F1 Ba1 2.686(3) 2_656
F1 Ba1 2.723(3) 1_456
F1 Ba1 3.281(3) 1_556
