Supplementary Material (ESI) for Journal of Materials Chemistry This journal is (C) The Royal Society of Chemistry 2001 data_LiMgSO4F _database_code_CSD 172560 _journal_coden_Cambridge 1145 _publ_requested_journal 'Journal of Materials Chemistry' loop_ _publ_author_name 'Gopalakrishnan, J.' 'Piffard, Y.' 'Sebastian, Litty' _publ_contact_author_name 'Prof J Gopalakrishnan' _publ_contact_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012 INDIA ; _publ_contact_author_email 'GOPAL@SSCU.IISC.ERNET.IN' _publ_section_title ; Synthesis, crystal structure and lithium-ion conductivity of LiMgFSO4 ; _cell_length_a 5.1623(7) _cell_length_b 5.388(1) _cell_length_c 7.073(1) _cell_angle_alpha 106.68(1) _cell_angle_beta 107.40(1) _cell_angle_gamma 97.50(1) _cell_volume 174.72(5) _cell_measurement_pressure ? _cell_measurement_radiation ? _cell_measurement_reflns_used ? _cell_measurement_temperature ? _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_measurement_wavelength ? _cell_formula_units_Z 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number P-1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c Li 0 2 0.000 0.000 International_Tables_Vol_C 1.1282 3.9546 0.7508 1.0524 0.6175 85.390503 0.4653 168.261002 0.0377 O 0 8 0.011 0.006 International_Tables_Vol_C 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 F 0 2 0.017 0.010 International_Tables_Vol_C 3.5392 10.2825 2.6412 4.2944 1.517 0.2615 1.0243 26.1476 0.2776 Mg 0 2 0.049 0.036 International_Tables_Vol_C 5.4204 2.8275 2.1735 79.261101 1.2269 0.3808 2.3073 7.1937 0.8584 S 0 2 0.125 0.123 International_Tables_Vol_C 6.9053 1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669 _chemical_formula_sum 'Li1 O4 F1 Mg1 S1' _chemical_formula_weight 146.3 _exptl_crystal_colour ? _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas 2.78 _exptl_crystal_density_meas_temp ? _exptl_crystal_density_method ? _exptl_crystal_F_000 144 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_coefficient_mu 1.008 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'CAD4' _diffrn_measurement_method '\q/2\q' _diffrn_radiation_probe 'X-ray' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 11 _reflns_limit_h_min -8 _reflns_limit_h_max 7 _reflns_limit_k_min -8 _reflns_limit_k_max 8 _reflns_limit_l_min 0 _reflns_limit_l_max 11 _diffrn_reflns_number 1838 _diffrn_reflns_theta_min 3.22 _diffrn_reflns_theta_max 34.96 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_sigmaI/netI 0.1467 _reflns_observed_criterion 3 _reflns_number_total 1537 _reflns_number_observed 753 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_R_factor_gt 0.0523 _refine_ls_wR_factor_gt 0.0515 _refine_ls_R_factor_all 0.1552 _refine_ls_wR_factor_all 0.0565 _refine_ls_number_reflns 1537 _refine_ls_number_parameters 75 _refine_ls_goodness_of_fit_all 1.74 _refine_ls_goodness_of_fit_obs 1.29 _refine_ls_shift/esd_max 0.0001 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_max 2.23 _refine_diff_density_min -1.98 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic' _refine_ls_extinction_coef 0.01(1) loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S S 1 1 0.3316(2) 0.6353(2) 0.2515(1) 0.0086(3) Mg1 Mg 2 1 0 0 0.5 0.0079(6) Mg2 Mg 2 1 0 0 0 0.0100(6) F F 1 1 0.1103(4) 0.9176(4) 0.7554(3) 0.0109(7) O1 O 1 1 0.6177(5) 0.7455(4) 0.4045(4) 0.0153(9) O2 O 1 1 0.1263(4) 0.6561(4) 0.3602(4) 0.0114(9) O3 O 1 1 0.3177(4) 0.3525(4) 0.1449(4) 0.0119(8) O4 O 1 1 0.2713(5) 0.7721(5) 0.0973(4) 0.0142(9) Li1 Li 1 0.5 0.275(3) 0.643(3) 0.789(2) 0.021(2) Li2 Li 1 0.5 0.253(3) 0.623(3) 0.714(2) 0.021(2) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S 0.0069(4) 0.0082(4) 0.0102(4) 0.0017(3) 0.0024(3) 0.0032(3) Mg1 0.0101(7) 0.0108(7) 0.0052(8) 0.0041(6) 0.0038(6) 0.0042(6) Mg2 0.0132(8) 0.0118(8) 0.0073(8) 0.0044(6) 0.0063(7) 0.0033(7) F 0.0152(9) 0.0139(9) 0.009(1) 0.0067(7) 0.0064(8) 0.0082(8) O1 0.010(1) 0.013(1) 0.018(1) -0.0021(9) -0.001(1) 0.007(1) O2 0.013(1) 0.012(1) 0.015(1) 0.0066(9) 0.011(1) 0.005(1) O3 0.011(1) 0.007(1) 0.017(1) 0.0038(8) 0.008(1) 0.0009(9) O4 0.016(1) 0.020(1) 0.013(1) 0.008(1) 0.007(1) 0.012(1) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S O1 1.467(2) . . S O2 1.482(3) . . S O3 1.475(2) . . S O4 1.465(3) . . Mg1 F 1.923(2) . 1_545 Mg1 F 1.923(2) . 2_566 Mg1 O1 2.048(2) . 1_445 Mg1 O1 2.048(2) . 2_666 Mg1 O2 2.118(2) . 1_545 Mg1 O2 2.118(2) . 2_566 Mg2 F 1.931(2) . 1_544 Mg2 F 1.931(2) . 2_566 Mg2 O3 2.101(2) . . Mg2 O3 2.101(2) . 2_555 Mg2 O4 2.074(3) . 1_545 Mg2 O4 2.074(3) . 2_565 F Li1 1.84(2) . . F Li2 1.82(2) . . O1 Li2 2.20(2) . 2_666 O2 Li2 2.13(2) . 2_566 O3 Li1 2.01(2) . 2_666 O3 Li2 2.11(2) . 2_666 O4 Li1 2.10(2) . 1_554 Li1 Li2 0.48(2) . . 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_2 _geom_angle_site_symmetry_3 O1 S O2 110.7(2) . . . O1 S O3 105.2(1) . . . O1 S O4 111.3(2) . . . O2 S O3 110.0(2) . . . O2 S O4 109.4(2) . . . O3 S O4 110.1(2) . . . F Mg1 F 180 1_545 . 2_566 F Mg1 O1 89.15(9) 1_545 . 1_445 F Mg1 O1 90.85(9) 1_545 . 2_666 F Mg1 O2 86.69(9) 1_545 . 1_545 F Mg1 O2 93.31(9) 1_545 . 2_566 F Mg1 F 180 2_566 . 1_545 F Mg1 O1 90.85(9) 2_566 . 1_445 F Mg1 O1 89.15(9) 2_566 . 2_666 F Mg1 O2 93.31(9) 2_566 . 1_545 F Mg1 O2 86.69(9) 2_566 . 2_566 O1 Mg1 O1 180 1_445 . 2_666 O1 Mg1 O2 85.23(9) 1_445 . 1_545 O1 Mg1 O2 94.77(9) 1_445 . 2_566 O1 Mg1 O1 180 2_666 . 1_445 O1 Mg1 O2 94.77(9) 2_666 . 1_545 O1 Mg1 O2 85.23(9) 2_666 . 2_566 O2 Mg1 O2 180 1_545 . 2_566 O2 Mg1 O2 180 2_566 . 1_545 F Mg2 F 180 1_544 . 2_566 F Mg2 O3 89.73(9) 1_544 . . F Mg2 O3 90.27(9) 1_544 . 2_555 F Mg2 O4 84.1(1) 1_544 . 1_545 F Mg2 O4 95.9(1) 1_544 . 2_565 F Mg2 F 180 2_566 . 1_544 F Mg2 O3 90.27(9) 2_566 . . F Mg2 O3 89.73(9) 2_566 . 2_555 F Mg2 O4 95.9(1) 2_566 . 1_545 F Mg2 O4 84.1(1) 2_566 . 2_565 O3 Mg2 O3 180 . . 2_555 O3 Mg2 O4 92.58(9) . . 1_545 O3 Mg2 O4 87.42(9) . . 2_565 O3 Mg2 O3 180 2_555 . . O3 Mg2 O4 87.42(9) 2_555 . 1_545 O3 Mg2 O4 92.58(9) 2_555 . 2_565 O4 Mg2 O4 180 1_545 . 2_565 O4 Mg2 O4 180 2_565 . 1_545 Li1 F Li2 15.1(7) . . . Li1 O3 Li2 13.1(7) 2_666 . 2_666