# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Guofu Wang' 'Yisheng Huang' 'Hao Li' 'Guo-Jian Wang' 'Lizhen Zhang' _publ_contact_author_name 'Guofu Wang' _publ_contact_author_email WGF@MS.FJIRSM.AC.CN _publ_section_title ; Growth and structure of Nd3+-doped Li3Ba2Y3(WO4)8 crystal with a disorder structure ; # Attachment 'CIF_of_crystal_structure1.doc' data_a _database_code_depnum_ccdc_archive 'CCDC 741059' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Li O32 W8 Y3, 2(Ba), 2(Li)' _chemical_formula_sum 'Ba2 Li3 O32 W8 Y3' _chemical_formula_weight 2544.93 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' 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' W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 5.181(2) _cell_length_b 12.677(7) _cell_length_c 19.161(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.237(13) _cell_angle_gamma 90.00 _cell_volume 1257.5(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1702 _cell_measurement_theta_min 3.1929 _cell_measurement_theta_max 27.4835 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.1800 _exptl_crystal_size_mid 0.0600 _exptl_crystal_size_min 0.0500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.722 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2172 _exptl_absorpt_coefficient_mu 46.449 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_max 0.098 _exptl_absorpt_correction_T_min 0.049 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Mercury2 (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time 0 _diffrn_standards_decay_% none _diffrn_reflns_number 5255 _diffrn_reflns_av_R_equivalents 0.1660 _diffrn_reflns_av_sigmaI/netI 0.1107 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.21 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1446 _reflns_number_gt 1316 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0080(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1439 _refine_ls_number_parameters 111 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0523 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1010 _refine_ls_wR_factor_gt 0.0978 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W1 W 0.48621(8) 0.43951(3) 0.40646(2) 0.0090(2) Uani 1 1 d . . . W2 W 0.50138(8) 0.74376(3) 0.35103(2) 0.0090(2) Uani 1 1 d . . . Ba3 Ba 1.0000 0.53277(7) 0.2500 0.0114(3) Uani 1 2 d S . . Y4 Y 1.0031(2) 0.64688(10) 0.46818(7) 0.0083(3) Uani 0.75 1 d P . . Li4 Li 1.0031(2) 0.64688(10) 0.46818(7) 0.0083(3) Uani 0.25 1 d P . . Li5 Li 0.5000 0.322(3) 0.2500 0.024(7) Uani 1 2 d SU . . O1 O 0.6329(16) 0.4149(7) 0.3263(4) 0.0149(16) Uani 1 1 d U . . O2 O 0.2689(16) 0.5470(6) 0.3947(4) 0.0142(17) Uani 1 1 d . . . O3 O 0.7519(17) 0.4826(7) 0.4639(4) 0.0176(18) Uani 1 1 d . . . O4 O 0.3372(16) 0.3309(6) 0.4534(4) 0.0151(17) Uani 1 1 d . . . O5 O 0.2708(15) 0.7048(6) 0.2857(4) 0.0137(17) Uani 1 1 d . . . O6 O 0.7536(15) 0.6483(6) 0.3647(4) 0.0125(16) Uani 1 1 d . . . O7 O 0.6528(16) 0.8590(6) 0.3232(4) 0.0155(17) Uani 1 1 d . . . O8 O 0.3267(17) 0.7626(7) 0.4312(5) 0.0157(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.0058(3) 0.0105(3) 0.0108(3) 0.00123(15) 0.00247(19) 0.00007(15) W2 0.0058(3) 0.0105(3) 0.0110(3) 0.00062(15) 0.00236(19) -0.00021(14) Ba3 0.0094(5) 0.0091(5) 0.0158(5) 0.000 0.0012(4) 0.000 Y4 0.0058(7) 0.0091(7) 0.0100(7) -0.0003(5) 0.0016(5) -0.0002(5) Li4 0.0058(7) 0.0091(7) 0.0100(7) -0.0003(5) 0.0016(5) -0.0002(5) Li5 0.024(7) 0.024(7) 0.024(7) 0.000 0.0008(11) 0.000 O1 0.0148(18) 0.0149(18) 0.0150(18) -0.0007(10) 0.0012(10) -0.0005(10) O2 0.015(4) 0.013(4) 0.015(4) -0.003(3) 0.004(3) 0.002(3) O3 0.014(4) 0.020(5) 0.019(4) -0.002(4) 0.001(3) -0.003(3) O4 0.013(4) 0.012(4) 0.021(4) 0.000(3) 0.004(3) -0.004(3) O5 0.009(4) 0.007(4) 0.025(4) 0.002(3) -0.002(3) -0.003(3) O6 0.013(4) 0.014(4) 0.010(3) 0.003(3) -0.001(3) 0.001(3) O7 0.016(4) 0.015(4) 0.016(4) 0.000(3) -0.004(3) -0.002(3) O8 0.011(4) 0.020(4) 0.017(4) -0.006(3) 0.007(3) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 O1 1.768(9) . ? W1 O2 1.776(8) . ? W1 O3 1.813(8) . ? W1 O4 1.831(8) . ? W1 O7 2.521(8) 3_445 ? W1 Li5 3.352(15) . ? W1 Ba3 4.0175(15) 1_455 ? W2 O7 1.752(8) . ? W2 O5 1.767(8) . ? W2 O6 1.793(8) . ? W2 O8 1.829(9) . ? W2 Li5 3.329(10) 3_455 ? W2 Y4 3.5846(17) . ? Ba3 O5 2.667(8) 1_655 ? Ba3 O5 2.667(8) 2_655 ? Ba3 O7 2.712(8) 4_645 ? Ba3 O7 2.712(8) 3_545 ? Ba3 O1 2.864(9) . ? Ba3 O1 2.864(9) 2_755 ? Ba3 O6 2.971(8) . ? Ba3 O6 2.971(8) 2_755 ? Ba3 O2 3.059(8) 1_655 ? Ba3 O2 3.059(8) 2_655 ? Ba3 Li5 3.66(3) 3 ? Ba3 Li5 3.72(2) . ? Y4 O6 2.324(7) . ? Y4 O8 2.358(9) 1_655 ? Y4 O2 2.373(8) 1_655 ? Y4 O4 2.377(8) 5_666 ? Y4 O8 2.383(9) 7_666 ? Y4 O3 2.423(9) 5_766 ? Y4 O3 2.455(9) . ? Y4 O4 2.499(9) 3 ? Y4 Y4 3.824(3) 7_766 ? Y4 Y4 3.919(3) 5_766 ? Y4 Y4 3.931(3) 7_666 ? Li5 O1 1.98(2) . ? Li5 O1 1.98(2) 2_655 ? Li5 O5 2.14(2) 4_545 ? Li5 O5 2.14(2) 3_545 ? Li5 O7 2.371(11) 4_645 ? Li5 O7 2.371(11) 3_445 ? Li5 W2 3.329(10) 4_545 ? Li5 W2 3.329(10) 3_545 ? Li5 W1 3.352(15) 2_655 ? Li5 Ba3 3.66(3) 3_445 ? O2 Li4 2.373(8) 1_455 ? O2 Y4 2.373(8) 1_455 ? O2 Ba3 3.059(8) 1_455 ? O3 Li4 2.423(9) 5_766 ? O3 Y4 2.423(9) 5_766 ? O4 Li4 2.377(8) 5_666 ? O4 Y4 2.377(8) 5_666 ? O4 Y4 2.499(9) 3_445 ? O4 Li4 2.499(9) 3_445 ? O5 Li5 2.14(2) 3_455 ? O5 Ba3 2.667(8) 1_455 ? O7 Li5 2.371(11) 3 ? O7 W1 2.521(8) 3 ? O7 Ba3 2.712(8) 3_455 ? O8 Li4 2.358(9) 1_455 ? O8 Y4 2.358(9) 1_455 ? O8 Li4 2.383(9) 7_666 ? O8 Y4 2.383(9) 7_666 ? 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 _geom_angle_publ_flag O1 W1 O2 108.5(4) . . ? O1 W1 O3 103.8(4) . . ? O2 W1 O3 108.0(4) . . ? O1 W1 O4 119.9(4) . . ? O2 W1 O4 111.2(4) . . ? O3 W1 O4 104.6(4) . . ? O1 W1 O7 71.7(3) . 3_445 ? O2 W1 O7 79.3(3) . 3_445 ? O3 W1 O7 172.5(3) . 3_445 ? O4 W1 O7 73.5(3) . 3_445 ? O1 W1 Li5 28.3(4) . . ? O2 W1 Li5 105.3(5) . . ? O3 W1 Li5 129.4(3) . . ? O4 W1 Li5 97.4(5) . . ? O7 W1 Li5 44.9(2) 3_445 . ? O1 W1 Ba3 71.4(3) . 1_455 ? O2 W1 Ba3 45.9(3) . 1_455 ? O3 W1 Ba3 143.5(3) . 1_455 ? O4 W1 Ba3 108.9(3) . 1_455 ? O7 W1 Ba3 41.64(19) 3_445 1_455 ? Li5 W1 Ba3 59.9(3) . 1_455 ? O7 W2 O5 108.4(4) . . ? O7 W2 O6 106.0(4) . . ? O5 W2 O6 112.6(4) . . ? O7 W2 O8 112.9(4) . . ? O5 W2 O8 106.8(4) . . ? O6 W2 O8 110.3(4) . . ? O7 W2 Li5 85.6(5) . 3_455 ? O5 W2 Li5 35.0(6) . 3_455 ? O6 W2 Li5 146.5(5) . 3_455 ? O8 W2 Li5 92.8(3) . 3_455 ? O7 W2 Y4 98.9(3) . . ? O5 W2 Y4 143.3(3) . . ? O6 W2 Y4 33.9(2) . . ? O8 W2 Y4 83.7(3) . . ? Li5 W2 Y4 175.1(3) 3_455 . ? O5 Ba3 O5 70.4(3) 1_655 2_655 ? O5 Ba3 O7 159.4(3) 1_655 4_645 ? O5 Ba3 O7 113.0(2) 2_655 4_645 ? O5 Ba3 O7 113.0(2) 1_655 3_545 ? O5 Ba3 O7 159.4(3) 2_655 3_545 ? O7 Ba3 O7 71.4(3) 4_645 3_545 ? O5 Ba3 O1 130.4(3) 1_655 . ? O5 Ba3 O1 101.8(2) 2_655 . ? O7 Ba3 O1 69.8(2) 4_645 . ? O7 Ba3 O1 59.9(3) 3_545 . ? O5 Ba3 O1 101.8(2) 1_655 2_755 ? O5 Ba3 O1 130.4(3) 2_655 2_755 ? O7 Ba3 O1 59.9(2) 4_645 2_755 ? O7 Ba3 O1 69.8(2) 3_545 2_755 ? O1 Ba3 O1 117.1(3) . 2_755 ? O5 Ba3 O6 69.1(2) 1_655 . ? O5 Ba3 O6 63.2(2) 2_655 . ? O7 Ba3 O6 131.1(2) 4_645 . ? O7 Ba3 O6 98.2(2) 3_545 . ? O1 Ba3 O6 64.3(2) . . ? O1 Ba3 O6 161.4(2) 2_755 . ? O5 Ba3 O6 63.2(2) 1_655 2_755 ? O5 Ba3 O6 69.1(2) 2_655 2_755 ? O7 Ba3 O6 98.2(2) 4_645 2_755 ? O7 Ba3 O6 131.1(2) 3_545 2_755 ? O1 Ba3 O6 161.4(2) . 2_755 ? O1 Ba3 O6 64.3(2) 2_755 2_755 ? O6 Ba3 O6 120.9(3) . 2_755 ? O5 Ba3 O2 60.2(2) 1_655 1_655 ? O5 Ba3 O2 113.6(2) 2_655 1_655 ? O7 Ba3 O2 129.0(2) 4_645 1_655 ? O7 Ba3 O2 57.7(2) 3_545 1_655 ? O1 Ba3 O2 81.7(2) . 1_655 ? O1 Ba3 O2 101.8(2) 2_755 1_655 ? O6 Ba3 O2 59.6(2) . 1_655 ? O6 Ba3 O2 116.6(2) 2_755 1_655 ? O5 Ba3 O2 113.6(2) 1_655 2_655 ? O5 Ba3 O2 60.2(2) 2_655 2_655 ? O7 Ba3 O2 57.7(2) 4_645 2_655 ? O7 Ba3 O2 129.0(2) 3_545 2_655 ? O1 Ba3 O2 101.8(2) . 2_655 ? O1 Ba3 O2 81.7(2) 2_755 2_655 ? O6 Ba3 O2 116.6(2) . 2_655 ? O6 Ba3 O2 59.6(2) 2_755 2_655 ? O2 Ba3 O2 173.3(3) 1_655 2_655 ? O5 Ba3 Li5 35.18(17) 1_655 3 ? O5 Ba3 Li5 35.18(17) 2_655 3 ? O7 Ba3 Li5 144.29(16) 4_645 3 ? O7 Ba3 Li5 144.29(17) 3_545 3 ? O1 Ba3 Li5 121.44(17) . 3 ? O1 Ba3 Li5 121.44(17) 2_755 3 ? O6 Ba3 Li5 60.45(15) . 3 ? O6 Ba3 Li5 60.45(15) 2_755 3 ? O2 Ba3 Li5 86.63(15) 1_655 3 ? O2 Ba3 Li5 86.63(15) 2_655 3 ? O5 Ba3 Li5 161.1(3) 1_655 . ? O5 Ba3 Li5 103.2(4) 2_655 . ? O7 Ba3 Li5 39.5(3) 4_645 . ? O7 Ba3 Li5 66.8(3) 3_545 . ? O1 Ba3 Li5 31.73(19) . . ? O1 Ba3 Li5 95.8(4) 2_755 . ? O6 Ba3 Li5 92.0(3) . . ? O6 Ba3 Li5 132.31(14) 2_755 . ? O2 Ba3 Li5 109.54(19) 1_655 . ? O2 Ba3 Li5 75.5(2) 2_655 . ? Li5 Ba3 Li5 135.9(4) 3 . ? O6 Y4 O8 96.7(3) . 1_655 ? O6 Y4 O2 79.3(3) . 1_655 ? O8 Y4 O2 73.6(3) 1_655 1_655 ? O6 Y4 O4 97.8(3) . 5_666 ? O8 Y4 O4 132.1(3) 1_655 5_666 ? O2 Y4 O4 154.1(3) 1_655 5_666 ? O6 Y4 O8 149.6(3) . 7_666 ? O8 Y4 O8 72.5(3) 1_655 7_666 ? O2 Y4 O8 122.1(3) 1_655 7_666 ? O4 Y4 O8 72.1(3) 5_666 7_666 ? O6 Y4 O3 136.5(3) . 5_766 ? O8 Y4 O3 102.7(3) 1_655 5_766 ? O2 Y4 O3 69.7(3) 1_655 5_766 ? O4 Y4 O3 97.3(3) 5_666 5_766 ? O8 Y4 O3 73.9(3) 7_666 5_766 ? O6 Y4 O3 72.6(3) . . ? O8 Y4 O3 154.2(3) 1_655 . ? O2 Y4 O3 81.2(3) 1_655 . ? O4 Y4 O3 73.5(3) 5_666 . ? O8 Y4 O3 127.9(3) 7_666 . ? O3 Y4 O3 73.1(3) 5_766 . ? O6 Y4 O4 73.7(3) . 3 ? O8 Y4 O4 68.3(3) 1_655 3 ? O2 Y4 O4 129.5(3) 1_655 3 ? O4 Y4 O4 72.6(3) 5_666 3 ? O8 Y4 O4 75.9(3) 7_666 3 ? O3 Y4 O4 149.8(3) 5_766 3 ? O3 Y4 O4 127.5(3) . 3 ? O6 Y4 W2 25.5(2) . . ? O8 Y4 W2 96.0(2) 1_655 . ? O2 Y4 W2 103.6(2) 1_655 . ? O4 Y4 W2 79.5(2) 5_666 . ? O8 Y4 W2 125.3(2) 7_666 . ? O3 Y4 W2 157.0(2) 5_766 . ? O3 Y4 W2 84.2(2) . . ? O4 Y4 W2 51.05(19) 3 . ? O6 Y4 Y4 127.5(2) . 7_766 ? O8 Y4 Y4 36.5(2) 1_655 7_766 ? O2 Y4 Y4 99.1(2) 1_655 7_766 ? O4 Y4 Y4 102.8(2) 5_666 7_766 ? O8 Y4 Y4 36.0(2) 7_666 7_766 ? O3 Y4 Y4 87.8(2) 5_766 7_766 ? O3 Y4 Y4 159.7(2) . 7_766 ? O4 Y4 Y4 67.70(19) 3 7_766 ? W2 Y4 Y4 115.16(6) . 7_766 ? O6 Y4 Y4 105.2(2) . 5_766 ? O8 Y4 Y4 134.4(2) 1_655 5_766 ? O2 Y4 Y4 71.9(2) 1_655 5_766 ? O4 Y4 Y4 84.3(2) 5_666 5_766 ? O8 Y4 Y4 102.3(2) 7_666 5_766 ? O3 Y4 Y4 36.8(2) 5_766 5_766 ? O3 Y4 Y4 36.3(2) . 5_766 ? O4 Y4 Y4 156.3(2) 3 5_766 ? W2 Y4 Y4 120.38(5) . 5_766 ? Y4 Y4 Y4 124.34(7) 7_766 5_766 ? O6 Y4 Y4 84.5(2) . 7_666 ? O8 Y4 Y4 99.8(2) 1_655 7_666 ? O2 Y4 Y4 161.5(2) 1_655 7_666 ? O4 Y4 Y4 37.3(2) 5_666 7_666 ? O8 Y4 Y4 70.1(2) 7_666 7_666 ? O3 Y4 Y4 128.7(2) 5_766 7_666 ? O3 Y4 Y4 102.4(2) . 7_666 ? O4 Y4 Y4 35.24(19) 3 7_666 ? W2 Y4 Y4 59.34(4) . 7_666 ? Y4 Y4 Y4 83.83(6) 7_766 7_666 ? Y4 Y4 Y4 121.45(7) 5_766 7_666 ? O1 Li5 O1 106.9(16) . 2_655 ? O1 Li5 O5 148.8(5) . 4_545 ? O1 Li5 O5 88.4(4) 2_655 4_545 ? O1 Li5 O5 88.4(4) . 3_545 ? O1 Li5 O5 148.8(5) 2_655 3_545 ? O5 Li5 O5 92.0(14) 4_545 3_545 ? O1 Li5 O7 93.9(8) . 4_645 ? O1 Li5 O7 72.2(6) 2_655 4_645 ? O5 Li5 O7 116.9(7) 4_545 4_645 ? O5 Li5 O7 79.9(4) 3_545 4_645 ? O1 Li5 O7 72.2(6) . 3_445 ? O1 Li5 O7 93.9(8) 2_655 3_445 ? O5 Li5 O7 79.9(4) 4_545 3_445 ? O5 Li5 O7 116.9(7) 3_545 3_445 ? O7 Li5 O7 157.0(16) 4_645 3_445 ? O1 Li5 W2 147.9(8) . 4_545 ? O1 Li5 W2 60.5(3) 2_655 4_545 ? O5 Li5 W2 28.3(2) 4_545 4_545 ? O5 Li5 W2 117.9(12) 3_545 4_545 ? O7 Li5 W2 107.9(2) 4_645 4_545 ? O7 Li5 W2 79.1(2) 3_445 4_545 ? O1 Li5 W2 60.5(3) . 3_545 ? O1 Li5 W2 147.9(8) 2_655 3_545 ? O5 Li5 W2 117.9(12) 4_545 3_545 ? O5 Li5 W2 28.3(2) 3_545 3_545 ? O7 Li5 W2 79.1(2) 4_645 3_545 ? O7 Li5 W2 107.9(2) 3_445 3_545 ? W2 Li5 W2 145.4(11) 4_545 3_545 ? O1 Li5 W1 25.0(3) . . ? O1 Li5 W1 112.1(12) 2_655 . ? O5 Li5 W1 124.0(3) 4_545 . ? O5 Li5 W1 93.4(2) 3_545 . ? O7 Li5 W1 118.9(8) 4_645 . ? O7 Li5 W1 48.6(3) 3_445 . ? W2 Li5 W1 127.52(17) 4_545 . ? W2 Li5 W1 69.85(7) 3_545 . ? O1 Li5 W1 112.1(12) . 2_655 ? O1 Li5 W1 25.0(3) 2_655 2_655 ? O5 Li5 W1 93.4(2) 4_545 2_655 ? O5 Li5 W1 124.0(3) 3_545 2_655 ? O7 Li5 W1 48.6(3) 4_645 2_655 ? O7 Li5 W1 118.9(8) 3_445 2_655 ? W2 Li5 W1 69.85(7) 4_545 2_655 ? W2 Li5 W1 127.52(17) 3_545 2_655 ? W1 Li5 W1 127.1(10) . 2_655 ? O1 Li5 Ba3 126.6(8) . 3_445 ? O1 Li5 Ba3 126.6(8) 2_655 3_445 ? O5 Li5 Ba3 46.0(7) 4_545 3_445 ? O5 Li5 Ba3 46.0(7) 3_545 3_445 ? O7 Li5 Ba3 101.5(8) 4_645 3_445 ? O7 Li5 Ba3 101.5(8) 3_445 3_445 ? W2 Li5 Ba3 72.7(5) 4_545 3_445 ? W2 Li5 Ba3 72.7(5) 3_545 3_445 ? W1 Li5 Ba3 116.4(5) . 3_445 ? W1 Li5 Ba3 116.4(5) 2_655 3_445 ? O1 Li5 Ba3 49.5(6) . . ? O1 Li5 Ba3 78.1(9) 2_655 . ? O5 Li5 Ba3 161.3(3) 4_545 . ? O5 Li5 Ba3 92.9(3) 3_545 . ? O7 Li5 Ba3 46.6(5) 4_645 . ? O7 Li5 Ba3 113.6(10) 3_445 . ? W2 Li5 Ba3 137.8(6) 4_545 . ? W2 Li5 Ba3 71.7(2) 3_545 . ? W1 Li5 Ba3 73.7(5) . . ? W1 Li5 Ba3 69.0(4) 2_655 . ? Ba3 Li5 Ba3 135.9(4) 3_445 . ? W1 O1 Li5 126.7(5) . . ? W1 O1 Ba3 131.9(4) . . ? Li5 O1 Ba3 98.8(5) . . ? W1 O2 Li4 135.5(4) . 1_455 ? W1 O2 Y4 135.5(4) . 1_455 ? Li4 O2 Y4 0.00(7) 1_455 1_455 ? W1 O2 Ba3 109.5(3) . 1_455 ? Li4 O2 Ba3 108.3(3) 1_455 1_455 ? Y4 O2 Ba3 108.3(3) 1_455 1_455 ? W1 O3 Li4 119.4(4) . 5_766 ? W1 O3 Y4 119.4(4) . 5_766 ? Li4 O3 Y4 0.00(7) 5_766 5_766 ? W1 O3 Y4 131.7(4) . . ? Li4 O3 Y4 106.9(3) 5_766 . ? Y4 O3 Y4 106.9(3) 5_766 . ? W1 O4 Li4 124.0(4) . 5_666 ? W1 O4 Y4 124.0(4) . 5_666 ? Li4 O4 Y4 0.00(4) 5_666 5_666 ? W1 O4 Y4 127.4(4) . 3_445 ? Li4 O4 Y4 107.4(3) 5_666 3_445 ? Y4 O4 Y4 107.4(3) 5_666 3_445 ? W1 O4 Li4 127.4(4) . 3_445 ? Li4 O4 Li4 107.4(3) 5_666 3_445 ? Y4 O4 Li4 107.4(3) 5_666 3_445 ? Y4 O4 Li4 0.00(6) 3_445 3_445 ? W2 O5 Li5 116.7(7) . 3_455 ? W2 O5 Ba3 138.1(4) . 1_455 ? Li5 O5 Ba3 98.8(7) 3_455 1_455 ? W2 O6 Y4 120.5(4) . . ? W2 O6 Ba3 123.8(3) . . ? Y4 O6 Ba3 112.7(3) . . ? W2 O7 Li5 111.9(9) . 3 ? W2 O7 W1 116.7(4) . 3 ? Li5 O7 W1 86.4(4) 3 3 ? W2 O7 Ba3 135.2(4) . 3_455 ? Li5 O7 Ba3 93.9(7) 3 3_455 ? W1 O7 Ba3 100.2(3) 3 3_455 ? W2 O8 Li4 123.5(4) . 1_455 ? W2 O8 Y4 123.5(4) . 1_455 ? Li4 O8 Y4 0.00(4) 1_455 1_455 ? W2 O8 Li4 124.3(4) . 7_666 ? Li4 O8 Li4 107.5(3) 1_455 7_666 ? Y4 O8 Li4 107.5(3) 1_455 7_666 ? W2 O8 Y4 124.3(4) . 7_666 ? Li4 O8 Y4 107.5(3) 1_455 7_666 ? Y4 O8 Y4 107.5(3) 1_455 7_666 ? Li4 O8 Y4 0.00(4) 7_666 7_666 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 3.578 _refine_diff_density_min -4.514 _refine_diff_density_rms 0.874