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
Zeilinger, Michael; Baran, Volodymyr; van Wüllen, Leo; Häussermann, Ulrich; Fässler, Thomas F.; Chemistry of Materials 25 (2013) 4113–; doi:10.1021/cm402721n

data_4001838
_publ_section_title
;
 Stabilizing the Phase Li15Si4through Lithium--Aluminum Substitution in
 Li15--xAlxSi4(0.4 &lt;x&lt; 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     'Al0.63 Li14.37 Si4'
_chemical_formula_moiety         'Al0.63 Li14.37 Si4'
_chemical_formula_sum            'Al0.63 Li14.37 Si4'
_chemical_formula_weight         229.14
_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                   10.6172(4)
_cell_length_b                   10.6172(4)
_cell_length_c                   10.6172(4)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      40.47
_cell_measurement_theta_min      4.70
_cell_volume                     1196.82(8)
_citation_year                   2013
_computing_cell_refinement
'SAINT Version 7.56a, Bruker AXS Inc., Madison, Wisconsin, USA, 2008. '
_computing_data_collection
;APEX suite of crystallographic software. APEX 2 Version 2008.4,
 Bruker AXS Inc., Madison, Wisconsin, USA, 2008.
;
_computing_data_reduction
'SAINT Version 7.56a, Bruker AXS Inc., Madison, Wisconsin, USA, 2008. '
_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      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0047
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24153
_diffrn_reflns_theta_full        36.24
_diffrn_reflns_theta_max         36.24
_diffrn_reflns_theta_min         4.70
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.058
_refine_diff_density_min         -0.047
_refine_diff_density_rms         0.018
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0065
_refine_ls_R_factor_gt           0.0063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0165
_refine_ls_wR_factor_ref         0.0165
_reflns_number_gt                480
_reflns_number_total             485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm402721n_si_004.cif
_cod_data_source_block           Li14.37Al0.63Si4_123K
_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               4001838