# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name M.Naguib V.Presser 'N. Lane' D.Tallman 'Jun Lu' L.Hultman Y.Gogotsi M.Barsoum _publ_contact_author_name 'Michael Naguib' _publ_contact_author_email mna39@drexel.edu data_Structure _database_code_depnum_ccdc_archive 'CCDC 838372' #TrackingRef '- Ti2AlF9.cif' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 11-01-01 _audit_update_record 11-01-01 _chemical_formula_sum 'F9 Ti2.1 Al0.9' _chemical_formula_weight 295.817 _cell_length_a 5.3190 _cell_length_b 5.3190 _cell_length_c 6.2609 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_int_tables_number 146 _symmetry_space_group_name_H-M 'R 3' _symmetry_space_group_name_Hall R_3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x-y, z' 3 '-x+y, -x, z' 4 '0.667+x, 0.333+y, 0.333+z' 5 '0.667-y, 0.333+x-y, 0.333+z' 6 '0.667-x+y, 0.333-x, 0.333+z' 7 '0.333+x, 0.667+y, 0.667+z' 8 '0.333-y, 0.667+x-y, 0.667+z' 9 '0.333-x+y, 0.667-x, 0.667+z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond F ? 1.200 Ti ? 1.200 Al ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv F1 F -0.1898 0.1898 -0.0889 1.000 9 b ? d ? ? Ti1 Ti 0.3333 0.6667 0.4314 0.700 3 a ? d ? ? Al1 Al 0.3333 0.6667 0.4314 0.300 3 a ? d ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 Ti1 . 6_454 1.9738 no F1 Ti1 . 5_554 1.9738 no F1 Ti1 . 7_444 1.7664 no F1 Ti1 . 4_444 1.9738 no F1 Ti1 . 8_554 1.7664 no F1 Ti1 . 9_454 1.7664 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F1 Ti1 F1 5_565 . 8 166.16 no F1 Ti1 F1 4 . 9 88.63 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag F1 Ti1 F1 F1 5_565 . 8 4 40.45(0) no F1 F1 Ti1 F1 5_455 . 9_454 4_455 -129.89(0) no