Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).
Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 907–915; doi:10.1107/S2052520617009544

data_2311786
_publ_section_title
;
 Crystal chemistry and the role of ionic radius in rare earth
 tetrasilicates:
 Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE
 = Er<sup>3+</sup>-Lu<sup>3+</sup>) and
 Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE =
 La<sup>3+</sup>-Ho<sup>3+</sup>).
;
_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       '\f and \w 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
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_diffrn_reflns_limit_l_min       -11
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_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3644P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            rm5005sup1.cif
_cod_data_source_block           Yb
_cod_database_code               2311786
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.351
_shelx_res_checksum              4128
_shelx_hkl_checksum              99453