#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013224.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013224 loop_ _publ_author_name 'Spina, Laurent' 'Tillard, Monique' 'Belin, Claude' _publ_section_title ; Li~15~Al~3~Si~6~ (Li~14.6~Al~3.4~Si~6~), a compound displaying a heterographite-like anionic framework ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i10 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'Al3.39 Li14.61 Si6.0' _chemical_formula_sum 'Al3.39 Li14.61 Si6' _chemical_formula_weight 361.32 _chemical_name_systematic ; Lithium aluminium silicide (15/3/6) ; _space_group_IT_number 176 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 7.5490(10) _cell_length_b 7.5490(10) _cell_length_c 8.0970(10) _cell_measurement_reflns_used 451 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 31 _cell_measurement_theta_min 0 _cell_volume 399.61(9) _computing_cell_refinement CrysAlisRED _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2002)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2001)' _computing_structure_refinement 'CRYSTALS (Watkin et al., 2001)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Oxford Xcalibur CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 3693 _diffrn_reflns_theta_max 31.21 _diffrn_reflns_theta_min 4.01 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.67 _exptl_absorpt_correction_type none _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 171.90 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.62 _refine_diff_density_min -1.01 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 274 _refine_ls_R_factor_all 0.064 _refine_ls_R_factor_gt 0.036 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979), 0.0509, 7.70, -1.98 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.035 _refine_ls_wR_factor_ref 0.049 _reflns_number_gt 274 _reflns_number_total 451 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ta1397.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'Al3.39 Li14.61 Si6.0' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013224 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x-y,x,z+1/2 -x+y,-x,-z+1/2 -y,x-y,z y,-x+y,-z -x,-y,z+1/2 x,y,-z+1/2 -x+y,-x,z x-y,x,-z y,-x+y,z+1/2 -y,x-y,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol Si -0.00879(7) 0.66238(6) 0.2500 0.0099 Uani 1.0000 Si Al1 -0.3333 0.3333 0.2500 0.0211 Uani 1.0000 Al Li1 -0.0064(3) 0.6635(3) -0.0840(5) 0.0211 Uani 1.0000 Li Al2 0.0000 1.0000 0.2500 0.0219 Uani 0.545(9) Al Li2 0.0000 1.0000 0.2500 0.0219 Uani 0.455(9) Li Al3 0.3333 0.6667 0.2500 0.0265 Uani 0.148(13) Al Li3 0.3333 0.6667 0.2500 0.0265 Uani 0.852(13) 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 Si 0.0078(3) 0.0086(3) 0.0109(3) 0.00239(18) 0.0000 0.0000 Al1 0.0168(4) 0.0168(4) 0.0297(7) 0.00838(18) 0.0000 0.0000 Li1 0.0228(15) 0.0263(15) 0.0162(17) 0.0140(10) -0.0001(8) 0.0004(8) Al2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000 Li2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000 Al3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000 Li3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Al ' 0.0560 0.0520 International_Tables_Vol_IV_Table_2.2B 'Li ' 0.0000 0.0000 International_Tables_Vol_IV_Table_2.2B 'Si ' 0.0720 0.0710 International_Tables_Vol_IV_Table_2.2B 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_3 _geom_angle _geom_angle_publ_flag Al1 Si Al2 . . 121.993(17) yes Al1 Si Al3 . . 119.941(15) yes Al2 Si Al3 . . 118.066(15) yes Si Al1 Si . 4_455 120.000 n Si Al2 Si . 4_465 120.000 n Si Al2 Si . 5_675 120.000 n Si Al3 Si . 4_565 120.000 n Li1 Li1 Li1 2_565 6_455 101.2(3) yes Li1 Li1 Li1 2_565 10_665 97.3(3) yes Li1 Li1 Li1 6_455 10_665 99.3(2) yes Li1 Li1 Li1 2_565 8_554 118.4(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si Al1 . 2.4672(4) yes Si Al/Li2 . 2.5162(4) yes Si Al/Li3 . 2.5667(4) yes Si Li1 . 2.704(5) yes Si Li1 2_565 2.855(4) yes Si Li1 3_665 2.865(4) yes Si Li1 6_455 2.841(4) yes Al1 Li1 2_565 2.885(4) yes Li1 Li1 8_554 2.688(11) yes Li1 Li1 10_665 2.861(6) yes Li1 Li1 2_565 2.862(8) yes Li1 Li2 2_575 2.853(4) yes Li1 Li3 2_565 2.821(4) yes