#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001839.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_4001839
loop_
_publ_author_name
'Zeilinger, Michael'
'Baran, Volodymyr'
'van Wüllen, Leo'
'Häussermann, Ulrich'
'Fässler, Thomas F.'
_publ_section_title
;
 Stabilizing the Phase Li15Si4through Lithium--Aluminum Substitution in
 Li15--xAlxSi4(0.4 <x< 0.8)---Single Crystal X-ray Structure
 Determination of Li15Si4and Li14.37Al0.63Si4
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4113
_journal_paper_doi               10.1021/cm402721n
_journal_volume                  25
_journal_year                    2013
_chemical_formula_analytical     'Al0.59 Li14.41 Si4'
_chemical_formula_moiety         'Al0.59 Li14.41 Si4'
_chemical_formula_sum            'Al0.59 Li14.41 Si4'
_chemical_formula_weight         228.13
_chemical_melting_point          ?
_chemical_name_common            'Al-doped Lithium Silicide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6640(12)
_cell_length_b                   10.6640(12)
_cell_length_c                   10.6640(12)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1212.7(2)
_citation_year                   2013
_computing_cell_refinement
;X-Area (1.26) - Software for STOE IPDS 2, Stoe & Cie.,
 Darmstadt (Germany), 2004.
;
_computing_data_collection
;X-Area (1.26) - Software for STOE IPDS 2, Stoe & Cie.,
 Darmstadt (Germany), 2004.
;
_computing_data_reduction
;X-Red (1.26) - Data Reduction Program, Stoe & Cie.,
 Darmstadt (Germany), 2004.
;
_computing_molecular_graphics    'Diamond 3 (Crystal Impact 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 IPDS
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14445
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.078
_refine_diff_density_min         -0.072
_refine_diff_density_rms         0.023
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0169P)²+0.0814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                276
_reflns_number_total             277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm402721n_si_005.cif
_cod_data_source_block           Li14.41Al0.59Si4_298K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4001839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si Si 0.292684(17) 0.292684(17) 0.292684(17) 0.01456(10) Uani 1 3 d S
Li1 Li 0.34860(9) 0.46298(11) 0.12425(10) 0.0214(4) Uani 0.9613(19) 1 d P
Al1 Al 0.34860(9) 0.46298(11) 0.12425(10) 0.0214(4) Uani 0.0387(19) 1 d P
Li2 Li 0.5000 0.2500 0.1250 0.0194(8) Uani 0.958(3) 4 d SP
Al2 Al 0.5000 0.2500 0.1250 0.0194(8) Uani 0.042(3) 4 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Al1 Si Li1 0.00(5) 9 9
Al1 Si Li1 118.191(11) 9 .
Li1 Si Li1 118.191(11) 9 .
Al1 Si Al1 118.192(11) 9 5
Li1 Si Al1 118.192(11) 9 5
Li1 Si Al1 118.191(11) . 5
Al1 Si Li1 118.192(11) 9 5
Li1 Si Li1 118.192(11) 9 5
Li1 Si Li1 118.191(11) . 5
Al1 Si Li1 0.00(4) 5 5
Al1 Si Al1 69.17(4) 9 16_545
Li1 Si Al1 69.17(4) 9 16_545
Li1 Si Al1 94.78(3) . 16_545
Al1 Si Al1 127.48(4) 5 16_545
Li1 Si Al1 127.48(4) 5 16_545
Al1 Si Li1 69.17(4) 9 16_545
Li1 Si Li1 69.17(4) 9 16_545
Li1 Si Li1 94.78(3) . 16_545
Al1 Si Li1 127.48(4) 5 16_545
Li1 Si Li1 127.48(4) 5 16_545
Al1 Si Li1 0.00(7) 16_545 16_545
Al1 Si Al1 127.48(4) 9 24_554
Li1 Si Al1 127.48(4) 9 24_554
Li1 Si Al1 69.17(4) . 24_554
Al1 Si Al1 94.78(3) 5 24_554
Li1 Si Al1 94.78(3) 5 24_554
Al1 Si Al1 58.31(4) 16_545 24_554
Li1 Si Al1 58.31(4) 16_545 24_554
Al1 Si Li1 127.48(4) 9 24_554
Li1 Si Li1 127.48(4) 9 24_554
Li1 Si Li1 69.17(4) . 24_554
Al1 Si Li1 94.78(3) 5 24_554
Li1 Si Li1 94.78(3) 5 24_554
Al1 Si Li1 58.31(4) 16_545 24_554
Li1 Si Li1 58.31(4) 16_545 24_554
Al1 Si Li1 0.00(6) 24_554 24_554
Al1 Si Al1 94.78(3) 9 20_455
Li1 Si Al1 94.78(3) 9 20_455
Li1 Si Al1 127.48(4) . 20_455
Al1 Si Al1 69.17(4) 5 20_455
Li1 Si Al1 69.17(4) 5 20_455
Al1 Si Al1 58.31(4) 16_545 20_455
Li1 Si Al1 58.31(4) 16_545 20_455
Al1 Si Al1 58.31(4) 24_554 20_455
Li1 Si Al1 58.31(4) 24_554 20_455
Al1 Si Li1 94.78(3) 9 20_455
Li1 Si Li1 94.78(3) 9 20_455
Li1 Si Li1 127.48(4) . 20_455
Al1 Si Li1 69.17(4) 5 20_455
Li1 Si Li1 69.17(4) 5 20_455
Al1 Si Li1 58.31(4) 16_545 20_455
Li1 Si Li1 58.31(4) 16_545 20_455
Al1 Si Li1 58.31(4) 24_554 20_455
Li1 Si Li1 58.31(4) 24_554 20_455
Al1 Si Li1 0.00(7) 20_455 20_455
Si Li1 Al1 172.00(3) . 7_564
Si Li1 Li1 172.00(3) . 7_564
Al1 Li1 Li1 0.00(7) 7_564 7_564
Si Li1 Al1 123.00(6) . 10_655
Al1 Li1 Al1 60.0 7_564 10_655
Li1 Li1 Al1 60.0 7_564 10_655
Si Li1 Li1 123.00(6) . 10_655
Al1 Li1 Li1 60.0 7_564 10_655
Li1 Li1 Li1 60.0 7_564 10_655
Al1 Li1 Li1 0.00(6) 10_655 10_655
Si Li1 Si 127.11(5) . 39_454
Al1 Li1 Si 60.85(2) 7_564 39_454
Li1 Li1 Si 60.85(2) 7_564 39_454
Al1 Li1 Si 60.85(2) 10_655 39_454
Li1 Li1 Si 60.85(2) 10_655 39_454
Si Li1 Al2 64.57(2) . 5
Al1 Li1 Al2 107.44(4) 7_564 5
Li1 Li1 Al2 107.44(4) 7_564 5
Al1 Li1 Al2 120.42(2) 10_655 5
Li1 Li1 Al2 120.42(2) 10_655 5
Si Li1 Al2 166.74(5) 39_454 5
Si Li1 Li2 64.57(2) . 5
Al1 Li1 Li2 107.44(4) 7_564 5
Li1 Li1 Li2 107.44(4) 7_564 5
Al1 Li1 Li2 120.42(2) 10_655 5
Li1 Li1 Li2 120.42(2) 10_655 5
Si Li1 Li2 166.74(5) 39_454 5
Al2 Li1 Li2 0.0 5 5
Si Li1 Li2 64.24(3) . .
Al1 Li1 Li2 123.66(2) 7_564 .
Li1 Li1 Li2 123.66(2) 7_564 .
Al1 Li1 Li2 95.10(4) 10_655 .
Li1 Li1 Li2 95.10(4) 10_655 .
Si Li1 Li2 62.91(2) 39_454 .
Al2 Li1 Li2 127.94(4) 5 .
Li2 Li1 Li2 127.94(4) 5 .
Si Li1 Li1 62.52(4) . 28_455
Al1 Li1 Li1 114.00(4) 7_564 28_455
Li1 Li1 Li1 114.00(4) 7_564 28_455
Al1 Li1 Li1 73.32(3) 10_655 28_455
Li1 Li1 Li1 73.32(3) 10_655 28_455
Si Li1 Li1 129.17(2) 39_454 28_455
Al2 Li1 Li1 59.62(2) 5 28_455
Li2 Li1 Li1 59.62(2) 5 28_455
Li2 Li1 Li1 103.14(5) . 28_455
Si Li1 Al1 62.52(4) . 28_455
Al1 Li1 Al1 114.00(4) 7_564 28_455
Li1 Li1 Al1 114.00(4) 7_564 28_455
Al1 Li1 Al1 73.32(3) 10_655 28_455
Li1 Li1 Al1 73.32(3) 10_655 28_455
Si Li1 Al1 129.17(2) 39_454 28_455
Al2 Li1 Al1 59.62(2) 5 28_455
Li2 Li1 Al1 59.62(2) 5 28_455
Li2 Li1 Al1 103.14(5) . 28_455
Li1 Li1 Al1 0.00(4) 28_455 28_455
Al1 Li2 Li1 0.00(7) 46_454 46_454
Al1 Li2 Al1 60.76(4) 46_454 23_545
Li1 Li2 Al1 60.76(4) 46_454 23_545
Al1 Li2 Li1 60.76(4) 46_454 23_545
Li1 Li2 Li1 60.76(4) 46_454 23_545
Al1 Li2 Li1 0.00(6) 23_545 23_545
Al1 Li2 Al1 138.09(3) 46_454 36_554
Li1 Li2 Al1 138.09(3) 46_454 36_554
Al1 Li2 Al1 138.09(3) 23_545 36_554
Li1 Li2 Al1 138.09(3) 23_545 36_554
Al1 Li2 Li1 138.09(3) 46_454 36_554
Li1 Li2 Li1 138.09(3) 46_454 36_554
Al1 Li2 Li1 138.09(3) 23_545 36_554
Li1 Li2 Li1 138.09(3) 23_545 36_554
Al1 Li2 Li1 0.00(5) 36_554 36_554
Al1 Li2 Al1 138.09(3) 46_454 9
Li1 Li2 Al1 138.09(3) 46_454 9
Al1 Li2 Al1 138.09(3) 23_545 9
Li1 Li2 Al1 138.09(3) 23_545 9
Al1 Li2 Al1 60.76(4) 36_554 9
Li1 Li2 Al1 60.76(4) 36_554 9
Al1 Li2 Li1 138.09(3) 46_454 9
Li1 Li2 Li1 138.09(3) 46_454 9
Al1 Li2 Li1 138.09(3) 23_545 9
Li1 Li2 Li1 138.09(3) 23_545 9
Al1 Li2 Li1 60.76(4) 36_554 9
Li1 Li2 Li1 60.76(4) 36_554 9
Al1 Li2 Li1 0.00(6) 9 9
Al1 Li2 Al1 108.37(4) 46_454 39_454
Li1 Li2 Al1 108.37(4) 46_454 39_454
Al1 Li2 Al1 71.93(2) 23_545 39_454
Li1 Li2 Al1 71.93(2) 23_545 39_454
Al1 Li2 Al1 66.42(4) 36_554 39_454
Li1 Li2 Al1 66.42(4) 36_554 39_454
Al1 Li2 Al1 113.27(3) 9 39_454
Li1 Li2 Al1 113.27(3) 9 39_454
Al1 Li2 Li1 108.37(4) 46_454 39_454
Li1 Li2 Li1 108.37(4) 46_454 39_454
Al1 Li2 Li1 71.93(2) 23_545 39_454
Li1 Li2 Li1 71.93(2) 23_545 39_454
Al1 Li2 Li1 66.42(4) 36_554 39_454
Li1 Li2 Li1 66.42(4) 36_554 39_454
Al1 Li2 Li1 113.27(3) 9 39_454
Li1 Li2 Li1 113.27(3) 9 39_454
Al1 Li2 Li1 0.00(6) 39_454 39_454
Al1 Li2 Al1 71.93(2) 46_454 16_545
Li1 Li2 Al1 71.93(2) 46_454 16_545
Al1 Li2 Al1 108.37(4) 23_545 16_545
Li1 Li2 Al1 108.37(4) 23_545 16_545
Al1 Li2 Al1 113.27(3) 36_554 16_545
Li1 Li2 Al1 113.27(3) 36_554 16_545
Al1 Li2 Al1 66.42(4) 9 16_545
Li1 Li2 Al1 66.42(4) 9 16_545
Al1 Li2 Al1 179.67(5) 39_454 16_545
Li1 Li2 Al1 179.67(5) 39_454 16_545
Al1 Li2 Li1 71.93(2) 46_454 16_545
Li1 Li2 Li1 71.93(2) 46_454 16_545
Al1 Li2 Li1 108.37(4) 23_545 16_545
Li1 Li2 Li1 108.37(4) 23_545 16_545
Al1 Li2 Li1 113.27(3) 36_554 16_545
Li1 Li2 Li1 113.27(3) 36_554 16_545
Al1 Li2 Li1 66.42(4) 9 16_545
Li1 Li2 Li1 66.42(4) 9 16_545
Al1 Li2 Li1 179.67(5) 39_454 16_545
Li1 Li2 Li1 179.67(5) 39_454 16_545
Al1 Li2 Li1 0.00(6) 16_545 16_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si Al1 2.6229(12) 9
Si Li1 2.6229(12) 9
Si Li1 2.6230(12) .
Si Al1 2.6230(12) 5
Si Li1 2.6230(12) 5
Si Al1 2.7306(11) 16_545
Si Li1 2.7306(11) 16_545
Si Al1 2.7306(11) 24_554
Si Li1 2.7306(11) 24_554
Si Al1 2.7307(11) 20_455
Si Li1 2.7307(11) 20_455
Li1 Al1 2.6606(19) 7_564
Li1 Li1 2.6606(19) 7_564
Li1 Al1 2.6606(19) 10_655
Li1 Li1 2.6606(19) 10_655
Li1 Si 2.7306(11) 39_454
Li1 Al2 2.7640(11) 5
Li1 Li2 2.7640(11) 5
Li1 Li2 2.7866(12) .
Li1 Li1 2.796(2) 28_455
Li1 Al1 2.796(2) 28_455
Li2 Al1 2.7640(11) 46_454
Li2 Li1 2.7640(11) 46_454
Li2 Al1 2.7640(11) 23_545
Li2 Li1 2.7640(11) 23_545
Li2 Al1 2.7640(11) 36_554
Li2 Li1 2.7640(11) 36_554
Li2 Al1 2.7640(11) 9
Li2 Li1 2.7640(11) 9
Li2 Al1 2.7866(12) 39_454
Li2 Li1 2.7866(12) 39_454
Li2 Al1 2.7866(12) 16_545
Li2 Li1 2.7866(12) 16_545
