# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Lii-Cherng Leu' _publ_contact_author_email danielleu@boisestate.edu loop_ _publ_author_name 'Lii-Cherng Leu' 'Jianjiang Bian' D.Gout S.Letourneau R.Ubic data_Untitled1 _database_code_depnum_ccdc_archive 'CCDC 841490' #TrackingRef '- LI2TIO3 x=0.1 .cif' _audit_creation_method 'Crystallographica CIF32' _cell_angle_alpha 90 _cell_angle_beta 100.158 _cell_angle_gamma 90 _cell_length_a 5.0798 _cell_length_b 8.8076 _cell_length_c 9.7729 _cell_volume 430.394 _cgraph_bond_tolerance 1.05 _cgraph_powder_range_end 90 _cgraph_powder_range_start 10 _cgraph_powder_range_step 0.05 _cgraph_powder_scale 1 _cgraph_powder_shape_param 1 _cgraph_powder_shape_type pseudo-Voigt _cgraph_powder_width_u 0 _cgraph_powder_width_v 0 _cgraph_powder_width_w 0.02 _cgraph_radiation_type x-ray _cgraph_reflections_include_flag 3 _cgraph_reflections_limit_max_d 0 _cgraph_reflections_limit_max_h 0 _cgraph_reflections_limit_max_k 0 _cgraph_reflections_limit_max_l 0 _cgraph_reflections_limit_max_tt 0 _cgraph_reflections_limit_min_d 0 _cgraph_reflections_limit_min_h 0 _cgraph_reflections_limit_min_k 0 _cgraph_reflections_limit_min_l 0 _cgraph_reflections_limit_min_tt 0 _cgraph_reflections_limit_type 'hkl range' _diffrn_radiation_type Cu-ka1 _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 315.242 _exptl_crystal_density_diffrn 3.42898 _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, y, z' 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_thermal_displace_type _atom_site_occupancy Li1 Li 0.231 0.080 0.011 0.016 Uiso 1 Li2 Li 0.75 0.25 0 0.016 Uiso 1 Li3 Li 0 0.924 0.75 0.0102 Uiso 0.934 Mg3 Mg 0 0.924 0.75 0.0102 Uiso 0.066 Ti1 Ti 0 0.583 0.75 0.0102 Uiso 0.983 Mg1 Mg 0 0.583 0.75 0.0102 Uiso 0.017 Ti2 Ti 0.5 0.75 0.75 0.0102 Uiso 0.983 Mg2 Mg 0.5 0.75 0.75 0.0102 Uiso 0.017 O1 O 0.1407 0.741 0.6359 0.0121 Uiso 1 O2 O 0.6089 0.9148 0.6385 0.0121 Uiso 1 O3 O 0.3645 0.5947 0.8639 0.0121 Uiso 1 # Attachment '- LI2TIO3 x=0.2 .cif' #### CIF created by Crystallographica CIF32 #### data_Untitled2 _database_code_depnum_ccdc_archive 'CCDC 841491' #TrackingRef '- LI2TIO3 x=0.2 .cif' _audit_creation_method 'Crystallographica CIF32' _cell_angle_alpha 90 _cell_angle_beta 100.123 _cell_angle_gamma 90 _cell_length_a 5.0856 _cell_length_b 8.8096 _cell_length_c 9.7696 _cell_volume 430.885 _cgraph_bond_tolerance 1.05 _cgraph_powder_range_end 90 _cgraph_powder_range_start 10 _cgraph_powder_range_step 0.05 _cgraph_powder_scale 1 _cgraph_powder_shape_param 1 _cgraph_powder_shape_type pseudo-Voigt _cgraph_powder_width_u 0 _cgraph_powder_width_v 0 _cgraph_powder_width_w 0.02 _cgraph_radiation_type x-ray _cgraph_reflections_include_flag 3 _cgraph_reflections_limit_max_d 0 _cgraph_reflections_limit_max_h 0 _cgraph_reflections_limit_max_k 0 _cgraph_reflections_limit_max_l 0 _cgraph_reflections_limit_max_tt 0 _cgraph_reflections_limit_min_d 0 _cgraph_reflections_limit_min_h 0 _cgraph_reflections_limit_min_k 0 _cgraph_reflections_limit_min_l 0 _cgraph_reflections_limit_min_tt 0 _cgraph_reflections_limit_type 'hkl range' _diffrn_radiation_type Cu-ka1 _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 315.242 _exptl_crystal_density_diffrn 3.42898 _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, y, z' 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_thermal_displace_type _atom_site_occupancy Li1 Li 0.2306 0.071 0.992 0.023 Uiso 1 Li2 Li 0.75 0.25 0 0.023 Uiso 1 Li3 Li 0 0.946 0.75 0.0167 Uiso 0.792 Mg3 Mg 0 0.946 0.75 0.0167 Uiso 0.208 Ti1 Ti 0 0.584 0.75 0.0167 Uiso 0.948 Mg1 Mg 0 0.584 0.75 0.0167 Uiso 0.052 Ti2 Ti 0.5 0.749 0.75 0.0167 Uiso 0.948 Mg2 Mg 0.5 0.749 0.75 0.0167 Uiso 0.052 O1 O 0.1363 0.7538 0.6360 0.0271 Uiso 1 O2 O 0.6178 0.9146 0.6352 0.0271 Uiso 1 O3 O 0.3706 0.5889 0.8661 0.0271 Uiso 1 # Attachment '- LI2TIO3 x=0.3 .CIF' #### CIF created by Crystallographica CIF32 #### data_Untitled3 _database_code_depnum_ccdc_archive 'CCDC 841492' #TrackingRef '- LI2TIO3 x=0.3 .CIF' _audit_creation_method 'Crystallographica CIF32' _cell_angle_alpha 90 _cell_angle_beta 100.123 _cell_angle_gamma 90 _cell_length_a 5.0903 _cell_length_b 8.8164 _cell_length_c 9.7579 _cell_volume 431.1 _cgraph_bond_tolerance 1.05 _cgraph_powder_range_end 90 _cgraph_powder_range_start 10 _cgraph_powder_range_step 0.05 _cgraph_powder_scale 1 _cgraph_powder_shape_param 1 _cgraph_powder_shape_type pseudo-Voigt _cgraph_powder_width_u 0 _cgraph_powder_width_v 0 _cgraph_powder_width_w 0.02 _cgraph_radiation_type x-ray _cgraph_reflections_include_flag 3 _cgraph_reflections_limit_max_d 0 _cgraph_reflections_limit_max_h 0 _cgraph_reflections_limit_max_k 0 _cgraph_reflections_limit_max_l 0 _cgraph_reflections_limit_max_tt 0 _cgraph_reflections_limit_min_d 0 _cgraph_reflections_limit_min_h 0 _cgraph_reflections_limit_min_k 0 _cgraph_reflections_limit_min_l 0 _cgraph_reflections_limit_min_tt 0 _cgraph_reflections_limit_type 'hkl range' _diffrn_radiation_type Cu-ka1 _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 315.242 _exptl_crystal_density_diffrn 3.42898 _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, y, z' 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_thermal_displace_type _atom_site_occupancy Li1 Li 0.248 0.087 0.004 0.036 Uiso 1 Li2 Li 0.75 0.25 0 0.036 Uiso 1 Li3 Li 0 0.885 0.75 0.014 Uiso 0.604 Mg3 Mg 0 0.885 0.75 0.014 Uiso 0.396 Ti1 Ti 0 0.905 0.75 0.014 Uiso 0.901 Mg1 Mg 0 0.905 0.75 0.014 Uiso 0.099 Ti2 Ti 0.5 0.753 0.75 0.014 Uiso 0.901 Mg2 Mg 0.5 0.753 0.75 0.014 Uiso 0.099 O1 O 0.1306 0.754 0.6282 0.0282 Uiso 1 O2 O 0.6261 0.914 0.6285 0.0282 Uiso 1 O3 O 0.38 0.583 0.8707 0.0282 Uiso 1