# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name A.Kuhn _publ_contact_author_email akuhn@ceu.es _publ_author_name A.Kuhn # Attachment '- H2Ti6O13_NPD.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1__H2Ti6O13 _database_code_depnum_ccdc_archive 'CCDC 889006' #TrackingRef '- H2Ti6O13_NPD.cif' _audit_update_record ; 2012-06-29 # Formatted by publCIF ; _pd_phase_name H2Ti6O13 _cell_length_a 14.6702(3) _cell_length_b 3.7447(1) _cell_length_c 9.2594(2) _cell_angle_alpha 90 _cell_angle_beta 96.941(1) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol H1 1.0 0.00151(25) 0 0.31196(37) Biso 1.379 H Ti1 1.0 0.11311(24) 0 0.10068(37) Biso 0.450 Ti Ti2 1.0 0.1686(3) 0 0.44881(49) Biso 0.450 Ti Ti3 1.0 0.2247(3) 0 0.77044(44) Biso 0.450 Ti O1 1.0 0 0 0 Biso 0.820 O O2 1.0 0.2384(2) 0 0.2470(3) Biso 0.360 O O3 1.0 0.0666(2) 0 0.3051(3) Biso 0.820 O O4 1.0 0.2956(2) 0 0.5669(3) Biso 0.360 O O5 1.0 0.1211(2) 0 0.6187(3) Biso 0.820 O O6 1.0 0.3573(2) 0 0.8716(2) Biso 0.360 O O7 1.0 0.1690(2) 0 0.9298(3) Biso 0.820 O 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 H1 0.27569 0.45616 0.24923 0.00000 -0.18472 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 _chemical_name_common H2Ti6O13 # Attachment '- Li2Ti6O13_NPD.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1_Li2Ti6O13 _database_code_depnum_ccdc_archive 'CCDC 889007' #TrackingRef '- Li2Ti6O13_NPD.cif' _audit_update_record ; 2012-06-29 # Formatted by publCIF ; _pd_phase_name Li2Ti6O13 _cell_length_a 15.3504(7) _cell_length_b 3.7526(2) _cell_length_c 9.1461(4) _cell_angle_alpha 90 _cell_angle_beta 99.465(3) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Li1 1.0 0.06192(36) 0 0.7627(7) Biso 1.582 Li Ti1 1.0 0.11190(19) 0 0.10075(42) Biso 0.540 Ti Ti2 1.0 0.16508(19) 0 0.42933(45) Biso 0.540 Ti Ti3 1.0 0.23004(19) 0 0.77145(33) Biso 0.540 Ti O1 1.0 0 0 0 Biso 0.700 O O2 1.0 0.24035(12) 0 0.24218(21) Biso 0.520 O O3 1.0 0.07156(13) 0 0.28968(21) Biso 0.700 O O4 1.0 0.29359(12) 0 0.57101(23) Biso 0.520 O O5 1.0 0.13456(14) 0 0.61118(24) Biso 0.700 O O6 1.0 0.35441(13) 0 0.88616(23) Biso 0.520 O O7 1.0 0.15934(12) 0 0.91027(19) Biso 0.700 O 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 Li1 0.45394 0.25573 0.49159 0.00000 0.12157 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 _chemical_name_common Li2Ti6O13 # Attachment '- LixLi2Ti6O13_model.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1_LixLi2Ti6O13_model _database_code_depnum_ccdc_archive 'CCDC 889008' #TrackingRef '- LixLi2Ti6O13_model.cif' _pd_phase_name LixLi2Ti6O13 _cell_length_a 15.3504(7) _cell_length_b 3.7526(2) _cell_length_c 9.1461(4) _cell_angle_alpha 90 _cell_angle_beta 99.465(3) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Li1 1.0 0.06192(36) 0 0.7627(7) Biso 31.226 Li Ti1 1.0 0.11190(19) 0 0.10075(42) Biso 0.540 Ti Ti2 1.0 0.16508(19) 0 0.42933(45) Biso 0.540 Ti Ti3 1.0 0.23004(19) 0 0.77145(33) Biso 0.540 Ti O1 1.0 0 0 0 Biso 0.700 O O2 1.0 0.24035(12) 0 0.24218(21) Biso 0.520 O O3 1.0 0.07156(13) 0 0.28968(21) Biso 0.700 O O4 1.0 0.29359(12) 0 0.57101(23) Biso 0.520 O O5 1.0 0.13456(14) 0 0.61118(24) Biso 0.700 O O6 1.0 0.35441(13) 0 0.88616(23) Biso 0.520 O O7 1.0 0.15934(12) 0 0.91027(19) Biso 0.700 O Li2 1.0 0.50000 0.50000 0.50000 Biso 1.300 Li 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 Li1 0.45394 0.25573 0.49159 0.00000 0.12157 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Li2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 _chemical_name_common LixLi2Ti6O13 # Attachment '- LixNa2Ti6O13_model.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1_LixNa2Ti6O13_model _database_code_depnum_ccdc_archive 'CCDC 889009' #TrackingRef '- LixNa2Ti6O13_model.cif' _pd_phase_name LixNa2Ti6O13 _cell_length_a 15.1033(2) _cell_length_b 3.74379(4) _cell_length_c 9.1713(1) _cell_angle_alpha 90 _cell_angle_beta 99.0570(9) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Na1 1.0 0.46156(16) 0 0.26726(23) Biso 58.189 Na Ti1 1.0 0.1150(2) 0 0.09868(38) Biso 0.300 Ti Ti2 1.0 0.16547(21) 0 0.43519(44) Biso 0.300 Ti Ti3 1.0 0.22747(21) 0 0.7695(4) Biso 0.300 Ti O1 1.0 0 0 0 Biso 0.670 O O2 1.0 0.24117(7) 0 0.24459(13) Biso 0.410 O O3 1.0 0.07012(7) 0 0.29212(12) Biso 0.670 O O4 1.0 0.29655(7) 0 0.57209(13) Biso 0.410 O O5 1.0 0.12768(7) 0 0.61357(13) Biso 0.670 O O6 1.0 0.35641(7) 0 0.88307(11) Biso 0.410 O O7 1.0 0.16374(6) 0 0.9153(1) Biso 0.670 O Li1 1.0 0.50000 0.50000 0.50000 Biso 1.300 Li Li2 1.0 0.45800 0.50000 0.25000 Biso 1.300 Li 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 Na1 0.59396 0.56709 1.07293 0.00000 0.20263 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Li2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 _chemical_name_common LixNa2Ti6O13 # Attachment '- Na2Ti6O13_NPD.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1_Na2Ti6O13_NPD _database_code_depnum_ccdc_archive 'CCDC 889010' #TrackingRef '- Na2Ti6O13_NPD.cif' _pd_phase_name Na2Ti6O13 _cell_length_a 15.1033(2) _cell_length_b 3.74379(4) _cell_length_c 9.1713(1) _cell_angle_alpha 90 _cell_angle_beta 99.0570(9) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Na1 1.0 0.46156(16) 0 0.26726(23) Biso 2.948 Na Ti1 1.0 0.1150(2) 0 0.09868(38) Biso 0.300 Ti Ti2 1.0 0.16547(21) 0 0.43519(44) Biso 0.300 Ti Ti3 1.0 0.22747(21) 0 0.7695(4) Biso 0.300 Ti O1 1.0 0 0 0 Biso 0.670 O O2 1.0 0.24117(7) 0 0.24459(13) Biso 0.410 O O3 1.0 0.07012(7) 0 0.29212(12) Biso 0.670 O O4 1.0 0.29655(7) 0 0.57209(13) Biso 0.410 O O5 1.0 0.12768(7) 0 0.61357(13) Biso 0.670 O O6 1.0 0.35641(7) 0 0.88307(11) Biso 0.410 O O7 1.0 0.16374(6) 0 0.9153(1) Biso 0.670 O 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 Na1 0.59396 0.56709 1.07293 0.00000 0.20263 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 _chemical_name_common Na2Ti6O13 # Attachment '- LixNa2Ti6O13_model.cif' #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1_LixNa2Ti6O13 _database_code_depnum_ccdc_archive 'CCDC 893820' #TrackingRef '- LixNa2Ti6O13_model.cif' _pd_phase_name LixNa2Ti6O13 _cell_length_a 15.1033(2) _cell_length_b 3.74379(4) _cell_length_c 9.1713(1) _cell_angle_alpha 90 _cell_angle_beta 99.0570(9) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Na1 1.0 0.46156(16) 0 0.26726(23) Biso 58.189 Na Ti1 1.0 0.1150(2) 0 0.09868(38) Biso 0.300 Ti Ti2 1.0 0.16547(21) 0 0.43519(44) Biso 0.300 Ti Ti3 1.0 0.22747(21) 0 0.7695(4) Biso 0.300 Ti O1 1.0 0 0 0 Biso 0.670 O O2 1.0 0.24117(7) 0 0.24459(13) Biso 0.410 O O3 1.0 0.07012(7) 0 0.29212(12) Biso 0.670 O O4 1.0 0.29655(7) 0 0.57209(13) Biso 0.410 O O5 1.0 0.12768(7) 0 0.61357(13) Biso 0.670 O O6 1.0 0.35641(7) 0 0.88307(11) Biso 0.410 O O7 1.0 0.16374(6) 0 0.9153(1) Biso 0.670 O Li1 1.0 0.50000 0.50000 0.50000 Biso 1.300 Li Li2 1.0 0.45800 0.50000 0.25000 Biso 1.300 Li 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 Na1 0.59396 0.56709 1.07293 0.00000 0.20263 0.00000 Ti1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Ti3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 O7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Li2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000