# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Yu Pan' 'Yujin Chen' 'Yanfu Lin' 'Xinghong Gong' 'Jianhua Huang' ; Zundu Luo ; 'Yidong Huang' _publ_contact_author_name 'Huang, Yidong' _publ_contact_author_email huyd@fjirsm.ac.cn data_a _database_code_depnum_ccdc_archive 'CCDC 861081' #TrackingRef '- Li3Ba2La3(WO4)8.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ba2 La3 Li3 O32 W8' _chemical_formula_sum 'Ba2 La3 Li3 O32 W8' _chemical_formula_weight 2695.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' La La -0.2871 2.4523 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C12/c1 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 5.323(6) _cell_length_b 13.091(15) _cell_length_c 19.48(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.18(3) _cell_angle_gamma 90.00 _cell_volume 1357(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1964 _cell_measurement_theta_min 2.0914 _cell_measurement_theta_max 27.4758 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.1500 _exptl_crystal_size_mid 0.1200 _exptl_crystal_size_min 0.1000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.596 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 41.318 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2735 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _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 _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 13.6612 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4333 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1203 _reflns_number_gt 1141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0484P)^2^+11.8549P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens - _refine_ls_hydrogen_treatment - _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00076(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1203 _refine_ls_number_parameters 111 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0946 _refine_ls_wR_factor_gt 0.0870 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _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 0.00675(9) 0.43939(4) 0.09708(3) 0.0112(2) Uani 1 1 d . . . W2 W 0.49222(10) 0.24059(4) 0.15539(3) 0.0106(2) Uani 1 1 d . . . Ba Ba 0.0000 0.03003(8) 0.2500 0.0117(3) Uani 1 2 d S . . La La -0.00258(17) 0.14622(6) 0.03365(5) 0.0077(3) Uani 0.75 1 d P . 1 Li1 Li -0.00258(17) 0.14622(6) 0.03365(5) 0.0077(3) Uani 0.25 1 d P . 2 O1 O 0.6414(19) 0.2575(6) 0.0759(5) 0.018(2) Uani 1 1 d . . . O2 O -0.1356(16) 0.4142(7) 0.1759(5) 0.014(2) Uani 1 1 d . . . O3 O 0.3475(16) 0.3552(6) 0.1819(5) 0.0128(19) Uani 1 1 d . . . O4 O -0.2438(17) 0.4829(6) 0.0411(5) 0.0142(19) Uani 1 1 d . . . O5 O 0.2321(16) 0.5388(6) 0.1098(5) 0.014(2) Uani 1 1 d . . . O6 O 0.2540(17) 0.1458(6) 0.1427(5) 0.015(2) Uani 1 1 d . . . O7 O 0.7283(18) 0.2026(7) 0.2155(5) 0.018(2) Uani 1 1 d . . . O8 O 0.1395(17) 0.3329(7) 0.0519(5) 0.017(2) Uani 1 1 d . . . Li2 Li 0.0000 0.315(3) 0.2500 0.028(9) Uani 1 2 d S . . 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 0.0107(4) 0.0133(4) 0.0096(4) -0.00220(19) 0.0020(3) -0.0021(2) W2 0.0102(4) 0.0108(3) 0.0108(4) -0.00055(18) 0.0005(3) 0.00046(18) Ba 0.0137(6) 0.0092(6) 0.0124(6) 0.000 0.0006(5) 0.000 La 0.0099(6) 0.0075(5) 0.0057(5) 0.0007(3) 0.0015(4) -0.0014(4) Li1 0.0099(6) 0.0075(5) 0.0057(5) 0.0007(3) 0.0015(4) -0.0014(4) O1 0.017(5) 0.013(5) 0.024(6) 0.000(4) 0.005(5) 0.004(4) O2 0.010(5) 0.018(5) 0.014(5) -0.006(4) -0.002(4) 0.007(4) O3 0.008(5) 0.020(5) 0.010(5) -0.001(4) -0.002(4) 0.001(3) O4 0.014(5) 0.012(4) 0.016(5) -0.001(4) -0.005(4) 0.001(4) O5 0.008(5) 0.012(4) 0.021(5) 0.000(4) -0.002(4) -0.004(3) O6 0.010(5) 0.010(5) 0.024(6) 0.001(4) 0.001(4) 0.000(3) O7 0.020(5) 0.012(5) 0.022(6) 0.002(4) 0.000(4) -0.001(4) O8 0.010(5) 0.022(5) 0.020(6) 0.002(4) 0.002(4) 0.005(4) Li2 0.06(3) 0.016(17) 0.005(16) 0.000 0.000(17) 0.000 _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 O2 1.757(9) . ? W1 O5 1.784(8) . ? W1 O4 1.797(9) . ? W1 O8 1.802(9) . ? W2 O3 1.769(9) . ? W2 O1 1.769(10) . ? W2 O7 1.771(10) . ? W2 O6 1.788(9) . ? W2 Li2 3.377(10) . ? W2 Li2 3.382(10) 1_655 ? W2 La 3.719(3) . ? Ba O7 2.758(10) 2_655 ? Ba O7 2.758(9) 1_455 ? Ba O3 2.759(9) 3_445 ? Ba O3 2.759(9) 4_545 ? Ba O2 2.875(8) 4_445 ? Ba O2 2.875(8) 3_545 ? Ba O6 2.934(9) 2 ? Ba O6 2.934(9) . ? Ba O5 3.056(10) 4_545 ? Ba O5 3.056(10) 3_445 ? Ba Li2 3.73(3) . ? Ba Li2 3.88(2) 3_445 ? La O6 2.501(10) . ? La O5 2.502(9) 3_445 ? La O1 2.541(9) 1_455 ? La O4 2.546(9) 3_545 ? La O1 2.573(10) 7 ? La O8 2.580(9) . ? La O8 2.592(9) 7 ? La O4 2.593(9) 7_455 ? La La 3.987(3) 7_455 ? La La 4.047(4) 5 ? La La 4.059(3) 7 ? O1 Li1 2.541(9) 1_655 ? O1 La 2.541(9) 1_655 ? O1 Li1 2.573(10) 7 ? O1 La 2.573(10) 7 ? O2 Li2 2.06(2) . ? O2 Ba 2.875(8) 3_455 ? O3 Li2 2.359(12) . ? O3 Ba 2.759(9) 3 ? O4 Li1 2.546(9) 3_455 ? O4 La 2.546(9) 3_455 ? O4 Li1 2.593(9) 7_455 ? O4 La 2.593(9) 7_455 ? O5 Li1 2.502(9) 3 ? O5 La 2.502(9) 3 ? O5 Ba 3.056(9) 3 ? O7 Li2 2.16(2) 1_655 ? O7 Ba 2.758(9) 1_655 ? O8 Li1 2.592(9) 7 ? O8 La 2.592(9) 7 ? Li2 O2 2.06(2) 2 ? Li2 O7 2.16(2) 1_455 ? Li2 O7 2.16(2) 2_655 ? Li2 O3 2.359(12) 2 ? Li2 W2 3.377(10) 2 ? Li2 W2 3.382(10) 1_455 ? Li2 W2 3.382(10) 2_655 ? Li2 Ba 3.88(2) 3 ? 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 O2 W1 O5 108.5(4) . . ? O2 W1 O4 105.2(4) . . ? O5 W1 O4 110.0(4) . . ? O2 W1 O8 117.5(4) . . ? O5 W1 O8 111.3(4) . . ? O4 W1 O8 104.0(4) . . ? O3 W2 O1 110.8(4) . . ? O3 W2 O7 110.7(4) . . ? O1 W2 O7 106.8(5) . . ? O3 W2 O6 108.5(4) . . ? O1 W2 O6 107.2(4) . . ? O7 W2 O6 112.8(4) . . ? O3 W2 Li2 41.4(6) . . ? O1 W2 Li2 144.0(5) . . ? O7 W2 Li2 105.5(3) . . ? O6 W2 Li2 73.7(5) . . ? O3 W2 Li2 86.9(6) . 1_655 ? O1 W2 Li2 94.2(4) . 1_655 ? O7 W2 Li2 34.2(6) . 1_655 ? O6 W2 Li2 146.2(6) . 1_655 ? Li2 W2 Li2 103.9(4) . 1_655 ? O3 W2 La 99.3(3) . . ? O1 W2 La 78.9(3) . . ? O7 W2 La 144.3(3) . . ? O6 W2 La 35.9(3) . . ? Li2 W2 La 84.1(2) . . ? Li2 W2 La 172.0(2) 1_655 . ? O7 Ba O7 70.0(4) 2_655 1_455 ? O7 Ba O3 160.8(3) 2_655 3_445 ? O7 Ba O3 114.5(3) 1_455 3_445 ? O7 Ba O3 114.5(3) 2_655 4_545 ? O7 Ba O3 160.8(3) 1_455 4_545 ? O3 Ba O3 67.9(4) 3_445 4_545 ? O7 Ba O2 131.7(3) 2_655 4_445 ? O7 Ba O2 101.5(3) 1_455 4_445 ? O3 Ba O2 67.0(3) 3_445 4_445 ? O3 Ba O2 61.0(3) 4_545 4_445 ? O7 Ba O2 101.5(3) 2_655 3_545 ? O7 Ba O2 131.7(3) 1_455 3_545 ? O3 Ba O2 61.0(3) 3_445 3_545 ? O3 Ba O2 67.0(3) 4_545 3_545 ? O2 Ba O2 116.3(4) 4_445 3_545 ? O7 Ba O6 69.6(3) 2_655 2 ? O7 Ba O6 60.2(3) 1_455 2 ? O3 Ba O6 129.5(2) 3_445 2 ? O3 Ba O6 102.8(3) 4_545 2 ? O2 Ba O6 65.7(3) 4_445 2 ? O2 Ba O6 162.9(3) 3_545 2 ? O7 Ba O6 60.2(3) 2_655 . ? O7 Ba O6 69.6(3) 1_455 . ? O3 Ba O6 102.8(3) 3_445 . ? O3 Ba O6 129.5(2) 4_545 . ? O2 Ba O6 162.9(3) 4_445 . ? O2 Ba O6 65.7(3) 3_545 . ? O6 Ba O6 117.8(3) 2 . ? O7 Ba O5 61.2(3) 2_655 4_545 ? O7 Ba O5 114.8(3) 1_455 4_545 ? O3 Ba O5 126.0(2) 3_445 4_545 ? O3 Ba O5 58.3(2) 4_545 4_545 ? O2 Ba O5 83.0(3) 4_445 4_545 ? O2 Ba O5 99.3(3) 3_545 4_545 ? O6 Ba O5 63.7(3) 2 4_545 ? O6 Ba O5 113.8(3) . 4_545 ? O7 Ba O5 114.8(3) 2_655 3_445 ? O7 Ba O5 61.2(3) 1_455 3_445 ? O3 Ba O5 58.3(2) 3_445 3_445 ? O3 Ba O5 126.0(2) 4_545 3_445 ? O2 Ba O5 99.3(3) 4_445 3_445 ? O2 Ba O5 83.0(3) 3_545 3_445 ? O6 Ba O5 113.8(3) 2 3_445 ? O6 Ba O5 63.7(3) . 3_445 ? O5 Ba O5 175.7(3) 4_545 3_445 ? O7 Ba Li2 35.0(2) 2_655 . ? O7 Ba Li2 35.0(2) 1_455 . ? O3 Ba Li2 146.04(19) 3_445 . ? O3 Ba Li2 146.04(19) 4_545 . ? O2 Ba Li2 121.85(18) 4_445 . ? O2 Ba Li2 121.85(18) 3_545 . ? O6 Ba Li2 58.91(17) 2 . ? O6 Ba Li2 58.91(17) . . ? O5 Ba Li2 87.85(16) 4_545 . ? O5 Ba Li2 87.85(16) 3_445 . ? O7 Ba Li2 162.2(3) 2_655 3_445 ? O7 Ba Li2 103.8(4) 1_455 3_445 ? O3 Ba Li2 37.0(3) 3_445 3_445 ? O3 Ba Li2 65.9(3) 4_545 3_445 ? O2 Ba Li2 31.3(2) 4_445 3_445 ? O2 Ba Li2 95.0(3) 3_545 3_445 ? O6 Ba Li2 92.8(3) 2 3_445 ? O6 Ba Li2 134.58(18) . 3_445 ? O5 Ba Li2 109.57(19) 4_545 3_445 ? O5 Ba Li2 73.7(2) 3_445 3_445 ? Li2 Ba Li2 136.6(3) . 3_445 ? O6 La O5 78.5(3) . 3_445 ? O6 La O1 97.1(3) . 1_455 ? O5 La O1 72.3(3) 3_445 1_455 ? O6 La O4 70.4(3) . 3_545 ? O5 La O4 78.8(3) 3_445 3_545 ? O1 La O4 150.4(3) 1_455 3_545 ? O6 La O1 148.0(3) . 7 ? O5 La O1 127.7(3) 3_445 7 ? O1 La O1 77.5(3) 1_455 7 ? O4 La O1 127.2(3) 3_545 7 ? O6 La O8 74.5(3) . . ? O5 La O8 128.2(3) 3_445 . ? O1 La O8 68.3(3) 1_455 . ? O4 La O8 129.1(3) 3_545 . ? O1 La O8 74.3(3) 7 . ? O6 La O8 98.3(3) . 7 ? O5 La O8 151.4(3) 3_445 7 ? O1 La O8 135.9(3) 1_455 7 ? O4 La O8 73.5(3) 3_545 7 ? O1 La O8 67.7(3) 7 7 ? O8 La O8 76.6(3) . 7 ? O6 La O4 138.1(3) . 7_455 ? O5 La O4 70.9(3) 3_445 7_455 ? O1 La O4 99.9(3) 1_455 7_455 ? O4 La O4 76.1(3) 3_545 7_455 ? O1 La O4 73.5(3) 7 7_455 ? O8 La O4 147.4(3) . 7_455 ? O8 La O4 95.4(3) 7 7_455 ? O6 La W2 24.79(19) . . ? O5 La W2 102.1(2) 3_445 . ? O1 La W2 97.2(2) 1_455 . ? O4 La W2 82.4(2) 3_545 . ? O1 La W2 123.6(2) 7 . ? O8 La W2 52.8(2) . . ? O8 La W2 81.2(2) 7 . ? O4 La W2 158.2(2) 7_455 . ? O6 La La 128.8(2) . 7_455 ? O5 La La 101.6(2) 3_445 7_455 ? O1 La La 39.1(2) 1_455 7_455 ? O4 La La 160.8(2) 3_545 7_455 ? O1 La La 38.5(2) 7 7_455 ? O8 La La 65.8(2) . 7_455 ? O8 La La 102.3(2) 7 7_455 ? O4 La La 85.8(2) 7_455 7_455 ? W2 La La 115.95(7) . 7_455 ? O6 La La 105.40(19) . 5 ? O5 La La 70.6(2) 3_445 5 ? O1 La La 131.1(2) 1_455 5 ? O4 La La 38.5(2) 3_545 5 ? O1 La La 101.4(2) 7 5 ? O8 La La 159.5(2) . 5 ? O8 La La 83.2(2) 7 5 ? O4 La La 37.6(2) 7_455 5 ? W2 La La 120.76(4) . 5 ? La La La 123.17(7) 7_455 5 ? O6 La La 85.5(2) . 7 ? O5 La La 162.5(2) 3_445 7 ? O1 La La 102.9(2) 1_455 7 ? O4 La La 102.7(2) 3_545 7 ? O1 La La 65.5(2) 7 7 ? O8 La La 38.4(2) . 7 ? O8 La La 38.2(2) 7 7 ? O4 La La 126.6(2) 7_455 7 ? W2 La La 61.21(6) . 7 ? La La La 82.82(9) 7_455 7 ? La La La 121.31(7) 5 7 ? W2 O1 Li1 124.3(5) . 1_655 ? W2 O1 La 124.3(5) . 1_655 ? Li1 O1 La 0.00(5) 1_655 1_655 ? W2 O1 Li1 131.4(5) . 7 ? Li1 O1 Li1 102.5(3) 1_655 7 ? La O1 Li1 102.5(3) 1_655 7 ? W2 O1 La 131.4(5) . 7 ? Li1 O1 La 102.5(3) 1_655 7 ? La O1 La 102.5(3) 1_655 7 ? Li1 O1 La 0.00(6) 7 7 ? W1 O2 Li2 125.4(5) . . ? W1 O2 Ba 130.3(4) . 3_455 ? Li2 O2 Ba 102.2(5) . 3_455 ? W2 O3 Li2 108.9(9) . . ? W2 O3 Ba 135.9(4) . 3 ? Li2 O3 Ba 98.2(7) . 3 ? W1 O4 Li1 134.0(4) . 3_455 ? W1 O4 La 134.0(4) . 3_455 ? Li1 O4 La 0.00(5) 3_455 3_455 ? W1 O4 Li1 120.3(4) . 7_455 ? Li1 O4 Li1 103.9(3) 3_455 7_455 ? La O4 Li1 103.9(3) 3_455 7_455 ? W1 O4 La 120.3(4) . 7_455 ? Li1 O4 La 103.9(3) 3_455 7_455 ? La O4 La 103.9(3) 3_455 7_455 ? Li1 O4 La 0.00(5) 7_455 7_455 ? W1 O5 Li1 135.5(5) . 3 ? W1 O5 La 135.5(5) . 3 ? Li1 O5 La 0.00(4) 3 3 ? W1 O5 Ba 113.4(4) . 3 ? Li1 O5 Ba 107.0(3) 3 3 ? La O5 Ba 107.0(3) 3 3 ? W2 O6 La 119.3(4) . . ? W2 O6 Ba 126.6(4) . . ? La O6 Ba 110.8(3) . . ? W2 O7 Li2 118.4(8) . 1_655 ? W2 O7 Ba 138.8(5) . 1_655 ? Li2 O7 Ba 97.9(7) 1_655 1_655 ? W1 O8 La 133.1(4) . . ? W1 O8 Li1 122.5(4) . 7 ? La O8 Li1 103.4(3) . 7 ? W1 O8 La 122.5(4) . 7 ? La O8 La 103.4(3) . 7 ? Li1 O8 La 0.00(5) 7 7 ? O2 Li2 O2 101.8(15) 2 . ? O2 Li2 O7 150.4(4) 2 1_455 ? O2 Li2 O7 89.4(4) . 1_455 ? O2 Li2 O7 89.4(4) 2 2_655 ? O2 Li2 O7 150.4(4) . 2_655 ? O7 Li2 O7 94.2(14) 1_455 2_655 ? O2 Li2 O3 74.4(6) 2 2 ? O2 Li2 O3 89.1(8) . 2 ? O7 Li2 O3 78.4(4) 1_455 2 ? O7 Li2 O3 120.4(7) 2_655 2 ? O2 Li2 O3 89.1(8) 2 . ? O2 Li2 O3 74.4(6) . . ? O7 Li2 O3 120.4(7) 1_455 . ? O7 Li2 O3 78.4(4) 2_655 . ? O3 Li2 O3 154.0(16) 2 . ? O2 Li2 W2 93.6(3) 2 2 ? O2 Li2 W2 107.4(3) . 2 ? O7 Li2 W2 56.8(4) 1_455 2 ? O7 Li2 W2 99.0(8) 2_655 2 ? O3 Li2 W2 29.7(3) 2 2 ? O3 Li2 W2 176.2(13) . 2 ? O2 Li2 W2 107.4(3) 2 . ? O2 Li2 W2 93.6(3) . . ? O7 Li2 W2 99.0(8) 1_455 . ? O7 Li2 W2 56.8(4) 2_655 . ? O3 Li2 W2 176.2(13) 2 . ? O3 Li2 W2 29.7(3) . . ? W2 Li2 W2 146.6(11) 2 . ? O2 Li2 W2 145.8(8) 2 1_455 ? O2 Li2 W2 62.3(3) . 1_455 ? O7 Li2 W2 27.4(3) 1_455 1_455 ? O7 Li2 W2 119.8(12) 2_655 1_455 ? O3 Li2 W2 75.2(3) 2 1_455 ? O3 Li2 W2 112.6(3) . 1_455 ? W2 Li2 W2 66.1(2) 2 1_455 ? W2 Li2 W2 103.9(4) . 1_455 ? O2 Li2 W2 62.3(3) 2 2_655 ? O2 Li2 W2 145.8(8) . 2_655 ? O7 Li2 W2 119.8(12) 1_455 2_655 ? O7 Li2 W2 27.4(3) 2_655 2_655 ? O3 Li2 W2 112.6(3) 2 2_655 ? O3 Li2 W2 75.2(3) . 2_655 ? W2 Li2 W2 103.9(4) 2 2_655 ? W2 Li2 W2 66.1(2) . 2_655 ? W2 Li2 W2 146.6(11) 1_455 2_655 ? O2 Li2 Ba 129.1(8) 2 . ? O2 Li2 Ba 129.1(8) . . ? O7 Li2 Ba 47.1(7) 1_455 . ? O7 Li2 Ba 47.1(7) 2_655 . ? O3 Li2 Ba 103.0(8) 2 . ? O3 Li2 Ba 103.0(8) . . ? W2 Li2 Ba 73.3(5) 2 . ? W2 Li2 Ba 73.3(5) . . ? W2 Li2 Ba 73.3(5) 1_455 . ? W2 Li2 Ba 73.3(5) 2_655 . ? O2 Li2 Ba 46.5(5) 2 3 ? O2 Li2 Ba 76.8(8) . 3 ? O7 Li2 Ba 161.9(3) 1_455 3 ? O7 Li2 Ba 92.2(4) 2_655 3 ? O3 Li2 Ba 112.5(10) 2 3 ? O3 Li2 Ba 44.8(5) . 3 ? W2 Li2 Ba 138.6(6) 2 3 ? W2 Li2 Ba 70.6(2) . 3 ? W2 Li2 Ba 138.6(6) 1_455 3 ? W2 Li2 Ba 70.6(2) 2_655 3 ? Ba Li2 Ba 136.6(3) . 3 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.282 _refine_diff_density_min -3.156 _refine_diff_density_rms 0.559