#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000748.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000748 loop_ _publ_author_name 'Kataoka, Kunimitsu' 'Awaka, Junji' 'Kijima, Norihito' 'Hayakawa, Hiroshi' 'Ohshima, Ken-ichi' 'Akimoto, Junji' _publ_section_title ; Ion-Exchange Synthesis, Crystal Structure, and Electrochemical Properties of Li2Ti6O13 ; _journal_issue 9 _journal_name_full 'Chemistry of Materials' _journal_page_first 2344 _journal_paper_doi 10.1021/cm103678e _journal_volume 23 _journal_year 2011 _chemical_formula_sum 'Na2 O13 Ti6' _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 98.984(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.110(1) _cell_length_b 3.7440(5) _cell_length_c 9.1693(15) _cell_volume 512.36(11) _cod_data_source_file cm103678e_si_002.cif _cod_data_source_block Na2Ti6O13 _cod_original_cell_volume 512.36(13) _cod_database_code 4000748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, y, -z' 3 '-x, -y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, y+1/2, -z' 7 '-x+1/2, -y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy Na1 Na 0.46112(8) 0 0.26583(18) Uaniso 0.0367(5) 4 1 Ti1 Ti 0.11444(2) 0 0.09726(4) Uaniso 0.00475(11) 4 1 Ti2 Ti 0.16630(2) 0 0.43635(4) Uaniso 0.00429(12) 4 1 Ti3 Ti 0.22804(2) 0 0.77086(4) Uaniso 0.00421(11) 4 1 O1 O 0 0 0 Uaniso 0.0131(7) 2 1 O2 O 0.23996(10) 0 0.24471(18) Uaniso 0.0059(4) 4 1 O3 O 0.07049(10) 0 0.29239(17) Uaniso 0.0073(4) 4 1 O4 O 0.29701(10) 0 0.57131(16) Uaniso 0.0058(4) 4 1 O5 O 0.12659(10) 0 0.61413(17) Uaniso 0.0079(4) 4 1 O6 O 0.35669(10) 0 0.88297(17) Uaniso 0.0066(4) 4 1 O7 O 0.16371(10) 0 0.91319(17) Uaniso 0.0106(5) 4 1 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Na 0.0200(6) 0.0247(6) 0.0662(10) 0 0.0092(6) 0 Ti1 Ti 0.00429(19) 0.0047(2) 0.00463(18) 0 -0.00121(13) 0 Ti2 Ti 0.0045(2) 0.0042(2) 0.00387(19) 0 -0.00041(14) 0 Ti3 Ti 0.00474(19) 0.00372(19) 0.00407(18) 0 0.00037(13) 0 O1 O 0.0056(10) 0.0230(12) 0.0093(11) 0 -0.0031(8) 0 O2 O 0.0063(7) 0.0050(7) 0.0061(6) 0 0.0003(5) 0 O3 O 0.0057(7) 0.0109(7) 0.0049(7) 0 -0.0011(6) 0 O4 O 0.0060(7) 0.0049(7) 0.0059(7) 0 -0.0007(5) 0 O5 O 0.0067(7) 0.0122(7) 0.0046(7) 0 0.0001(5) 0 O6 O 0.0073(7) 0.0048(6) 0.0066(7) 0 -0.0023(5) 0 O7 O 0.0126(8) 0.0129(8) 0.0071(7) 0 0.0038(6) 0 loop_ _atom_type_symbol _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 Na 0.036 0.025 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.423996 0.676 Ti 0.278 0.446 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 9.7595 7.8508 7.3558 0.5 1.6991 35.633801 1.9021 116.105003 1.2807 O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508