data_ligt _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Li2 Mg O12 Si5' _chemical_formula_weight 370.64 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' 'Mg' 'Mg' 0.0486 0.0363 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+3/4, x+1/4, -z+1/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' '-x+3/4, -z+3/4, -y+3/4' 'x+1/4, -z+1/4, y+3/4' 'z+3/4, y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' '-z+1/4, y+3/4, x+1/4' '-z+3/4, -y+3/4, -x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' 'y+5/4, x+3/4, -z+3/4' '-y+5/4, -x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' 'x+5/4, z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' '-x+5/4, -z+5/4, -y+5/4' 'x+3/4, -z+3/4, y+5/4' 'z+5/4, y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' '-z+3/4, y+5/4, x+3/4' '-z+5/4, -y+5/4, -x+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' '-y-3/4, -x-1/4, z-1/4' 'y-3/4, x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' 'x-3/4, z-3/4, y-3/4' '-x-1/4, z-1/4, -y-3/4' '-z-3/4, -y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' 'z-1/4, -y-3/4, -x-1/4' 'z-3/4, y-3/4, x-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z, x, y+1/2' 'z, x+1/2, -y' 'z+1/2, -x, y' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z, x' '-y, z, x+1/2' 'y, z+1/2, -x' '-y-1/4, -x+1/4, z+1/4' 'y-1/4, x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' '-x-1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' 'x-1/4, z-1/4, y-1/4' '-x+1/4, z+1/4, -y-1/4' '-z-1/4, -y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' 'z+1/4, -y-1/4, -x+1/4' 'z-1/4, y-1/4, x-1/4' _cell_length_a 11.26600(10) _cell_length_b 11.26600(10) _cell_length_c 11.26600(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1429.91(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.443 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 1.180 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13512 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0088 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 4.43 _diffrn_reflns_theta_max 37.83 _reflns_number_total 331 _reflns_number_gt 299 _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^)+(0.0384P)^2^+0.8163P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0021(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 331 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0252 _refine_ls_R_factor_gt 0.0220 _refine_ls_wR_factor_ref 0.0664 _refine_ls_wR_factor_gt 0.0645 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg Mg 0.1250 0.0000 0.2500 0.0133(5) Uani 0.333 4 d SP . . Li Li 0.1250 0.0000 0.2500 0.0133(5) Uani 0.667 4 d SP . . SiY Si 0.0000 0.0000 0.0000 0.00522(15) Uani 1 6 d S . . Si Si 0.3750 0.0000 0.2500 0.00517(14) Uani 1 4 d S . . O O 0.03231(5) 0.04389(5) 0.64800(5) 0.00770(16) 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 Mg 0.0070(6) 0.0165(6) 0.0165(6) 0.0018(4) 0.000 0.000 Li 0.0070(6) 0.0165(6) 0.0165(6) 0.0018(4) 0.000 0.000 SiY 0.00522(15) 0.00522(15) 0.00522(15) 0.00019(8) 0.00019(8) 0.00019(8) Si 0.00557(19) 0.00498(15) 0.00498(15) 0.000 0.000 0.000 O 0.0075(2) 0.0095(2) 0.0061(2) -0.00018(16) -0.00138(16) 0.00103(15) _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 Mg O 2.1693(6) 90_565 ? Mg O 2.1693(6) 76_554 ? Mg O 2.1693(6) 67_656 ? Mg O 2.1693(6) 49_556 ? Mg O 2.3647(6) 70_656 ? Mg O 2.3647(6) 55_556 ? Mg O 2.3647(6) 93_655 ? Mg O 2.3647(6) 80_455 ? Mg Si 2.8165 . ? Mg Si 2.8165 50_556 ? Mg SiY 3.1489 . ? Mg SiY 3.1489 38_444 ? SiY O 1.7768(5) 84_545 ? SiY O 1.7768(5) 76_554 ? SiY O 1.7768(5) 28_445 ? SiY O 1.7768(5) 36_454 ? SiY O 1.7768(5) 80_455 ? SiY O 1.7768(5) 32_544 ? SiY Mg 3.1489 57 ? SiY Li 3.1489 49 ? SiY Li 3.1489 5 ? SiY Li 3.1489 53 ? SiY Li 3.1489 9 ? Si O 1.6295(5) 27_545 ? Si O 1.6295(5) 67_656 ? Si O 1.6295(5) 90_565 ? Si O 1.6295(5) 2_554 ? Si Li 2.8165 50_656 ? Si Mg 2.8165 50_656 ? O Si 1.6295(5) 2 ? O SiY 1.7768(5) 28_445 ? O Mg 2.1693(6) 49_556 ? O Li 2.1693(6) 49_556 ? O Li 2.3647(6) 58_566 ? O Mg 2.3647(6) 58_566 ? 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 O Mg O 115.21(3) 90_565 76_554 ? O Mg O 70.43(3) 90_565 67_656 ? O Mg O 155.36(3) 76_554 67_656 ? O Mg O 155.36(3) 90_565 49_556 ? O Mg O 70.43(3) 76_554 49_556 ? O Mg O 115.21(3) 67_656 49_556 ? O Mg O 125.072(13) 90_565 70_656 ? O Mg O 93.023(17) 76_554 70_656 ? O Mg O 66.70(3) 67_656 70_656 ? O Mg O 76.60(2) 49_556 70_656 ? O Mg O 93.023(17) 90_565 55_556 ? O Mg O 125.072(13) 76_554 55_556 ? O Mg O 76.60(2) 67_656 55_556 ? O Mg O 66.70(3) 49_556 55_556 ? O Mg O 108.32(3) 70_656 55_556 ? O Mg O 66.70(3) 90_565 93_655 ? O Mg O 76.60(2) 76_554 93_655 ? O Mg O 125.072(13) 67_656 93_655 ? O Mg O 93.023(17) 49_556 93_655 ? O Mg O 167.42(3) 70_656 93_655 ? O Mg O 73.12(3) 55_556 93_655 ? O Mg O 76.60(2) 90_565 80_455 ? O Mg O 66.70(3) 76_554 80_455 ? O Mg O 93.023(17) 67_656 80_455 ? O Mg O 125.072(13) 49_556 80_455 ? O Mg O 73.12(3) 70_656 80_455 ? O Mg O 167.42(3) 55_556 80_455 ? O Mg O 108.32(3) 93_655 80_455 ? O Mg Si 35.217(14) 90_565 . ? O Mg Si 144.783(14) 76_554 . ? O Mg Si 35.217(14) 67_656 . ? O Mg Si 144.783(14) 49_556 . ? O Mg Si 96.291(13) 70_656 . ? O Mg Si 83.709(13) 55_556 . ? O Mg Si 96.291(13) 93_655 . ? O Mg Si 83.709(13) 80_455 . ? O Mg Si 144.783(14) 90_565 50_556 ? O Mg Si 35.217(14) 76_554 50_556 ? O Mg Si 144.783(14) 67_656 50_556 ? O Mg Si 35.217(14) 49_556 50_556 ? O Mg Si 83.709(13) 70_656 50_556 ? O Mg Si 96.291(13) 55_556 50_556 ? O Mg Si 83.709(13) 93_655 50_556 ? O Mg Si 96.291(13) 80_455 50_556 ? Si Mg Si 180.0 . 50_556 ? O Mg SiY 99.294(15) 90_565 . ? O Mg SiY 32.949(14) 76_554 . ? O Mg SiY 124.696(15) 67_656 . ? O Mg SiY 96.225(14) 49_556 . ? O Mg SiY 79.239(13) 70_656 . ? O Mg SiY 158.020(14) 55_556 . ? O Mg SiY 95.089(14) 93_655 . ? O Mg SiY 33.972(13) 80_455 . ? Si Mg SiY 116.6 . . ? Si Mg SiY 63.4 50_556 . ? O Mg SiY 32.949(14) 90_565 38_444 ? O Mg SiY 99.294(15) 76_554 38_444 ? O Mg SiY 96.225(14) 67_656 38_444 ? O Mg SiY 124.696(15) 49_556 38_444 ? O Mg SiY 158.020(14) 70_656 38_444 ? O Mg SiY 79.239(13) 55_556 38_444 ? O Mg SiY 33.972(13) 93_655 38_444 ? O Mg SiY 95.089(14) 80_455 38_444 ? Si Mg SiY 63.4 . 38_444 ? Si Mg SiY 116.6 50_556 38_444 ? SiY Mg SiY 101.5 . 38_444 ? O SiY O 89.32(3) 84_545 76_554 ? O SiY O 90.68(3) 84_545 28_445 ? O SiY O 180.00(4) 76_554 28_445 ? O SiY O 180.00(4) 84_545 36_454 ? O SiY O 90.68(3) 76_554 36_454 ? O SiY O 89.32(3) 28_445 36_454 ? O SiY O 89.32(3) 84_545 80_455 ? O SiY O 89.32(3) 76_554 80_455 ? O SiY O 90.68(3) 28_445 80_455 ? O SiY O 90.68(3) 36_454 80_455 ? O SiY O 90.68(3) 84_545 32_544 ? O SiY O 90.68(3) 76_554 32_544 ? O SiY O 89.32(3) 28_445 32_544 ? O SiY O 89.32(3) 36_454 32_544 ? O SiY O 180.00(5) 80_455 32_544 ? O SiY Mg 93.371(18) 84_545 . ? O SiY Mg 41.609(19) 76_554 . ? O SiY Mg 138.391(19) 28_445 . ? O SiY Mg 86.629(18) 36_454 . ? O SiY Mg 48.044(18) 80_455 . ? O SiY Mg 131.956(18) 32_544 . ? O SiY Mg 138.391(19) 84_545 57 ? O SiY Mg 131.956(18) 76_554 57 ? O SiY Mg 48.044(18) 28_445 57 ? O SiY Mg 41.609(19) 36_454 57 ? O SiY Mg 86.629(18) 80_455 57 ? O SiY Mg 93.371(18) 32_544 57 ? Mg SiY Mg 113.6 . 57 ? O SiY Li 86.629(18) 84_545 49 ? O SiY Li 138.391(19) 76_554 49 ? O SiY Li 41.609(19) 28_445 49 ? O SiY Li 93.371(18) 36_454 49 ? O SiY Li 131.956(18) 80_455 49 ? O SiY Li 48.044(18) 32_544 49 ? Mg SiY Li 180.0 . 49 ? Mg SiY Li 66.4 57 49 ? O SiY Li 48.044(18) 84_545 5 ? O SiY Li 93.371(18) 76_554 5 ? O SiY Li 86.629(18) 28_445 5 ? O SiY Li 131.956(18) 36_454 5 ? O SiY Li 41.609(19) 80_455 5 ? O SiY Li 138.391(19) 32_544 5 ? Mg SiY Li 66.4 . 5 ? Mg SiY Li 113.6 57 5 ? Li SiY Li 113.6 49 5 ? O SiY Li 131.956(18) 84_545 53 ? O SiY Li 86.629(18) 76_554 53 ? O SiY Li 93.371(18) 28_445 53 ? O SiY Li 48.044(18) 36_454 53 ? O SiY Li 138.391(19) 80_455 53 ? O SiY Li 41.609(19) 32_544 53 ? Mg SiY Li 113.6 . 53 ? Mg SiY Li 66.4 57 53 ? Li SiY Li 66.4 49 53 ? Li SiY Li 180.0 5 53 ? O SiY Li 41.609(19) 84_545 9 ? O SiY Li 48.044(18) 76_554 9 ? O SiY Li 131.956(18) 28_445 9 ? O SiY Li 138.391(19) 36_454 9 ? O SiY Li 93.371(18) 80_455 9 ? O SiY Li 86.629(18) 32_544 9 ? Mg SiY Li 66.4 . 9 ? Mg SiY Li 180.0 57 9 ? Li SiY Li 113.6 49 9 ? Li SiY Li 66.4 5 9 ? Li SiY Li 113.6 53 9 ? O Si O 114.24(2) 27_545 67_656 ? O Si O 114.24(2) 27_545 90_565 ? O Si O 100.30(4) 67_656 90_565 ? O Si O 100.30(4) 27_545 2_554 ? O Si O 114.24(2) 67_656 2_554 ? O Si O 114.24(2) 90_565 2_554 ? O Si Li 50.15(2) 27_545 50_656 ? O Si Li 129.85(2) 67_656 50_656 ? O Si Li 129.85(2) 90_565 50_656 ? O Si Li 50.15(2) 2_554 50_656 ? O Si Mg 129.85(2) 27_545 . ? O Si Mg 50.15(2) 67_656 . ? O Si Mg 50.15(2) 90_565 . ? O Si Mg 129.85(2) 2_554 . ? Li Si Mg 180.0 50_656 . ? O Si Mg 50.15(2) 27_545 50_656 ? O Si Mg 129.85(2) 67_656 50_656 ? O Si Mg 129.85(2) 90_565 50_656 ? O Si Mg 50.15(2) 2_554 50_656 ? Li Si Mg 0.0 50_656 50_656 ? Mg Si Mg 180.0 . 50_656 ? Si O SiY 135.12(3) 2 28_445 ? Si O Mg 94.63(3) 2 49_556 ? SiY O Mg 105.44(3) 28_445 49_556 ? Si O Li 94.63(3) 2 49_556 ? SiY O Li 105.44(3) 28_445 49_556 ? Mg O Li 0.0 49_556 49_556 ? Si O Li 118.29(3) 2 58_566 ? SiY O Li 97.98(2) 28_445 58_566 ? Mg O Li 98.98(2) 49_556 58_566 ? Li O Li 98.98(2) 49_556 58_566 ? Si O Mg 118.29(3) 2 58_566 ? SiY O Mg 97.98(2) 28_445 58_566 ? Mg O Mg 98.98(2) 49_556 58_566 ? Li O Mg 98.98(2) 49_556 58_566 ? Li O Mg 0.0 58_566 58_566 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 37.83 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.380 _refine_diff_density_min -0.354 _refine_diff_density_rms 0.095