Revision of the Li‒Si Phase Diagram: Discovery and Single-Crystal X-ray Structure Determination of the High-Temperature Phase Li4.11Si
Zeilinger, Michael; Kurylyshyn, Iryna M.; Häussermann, Ulrich; Fässler, Thomas F.; Chemistry of Materials 25 (2013) 4623–; doi:10.1021/cm4029885

data_4001855
_publ_section_title
;
 Revision of the Li--Si Phase Diagram: Discovery and Single-Crystal X-ray
 Structure Determination of the High-Temperature Phase Li4.11Si
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4623
_journal_paper_doi               10.1021/cm4029885
_journal_volume                  25
_journal_year                    2013
_chemical_formula_analytical     'Li4.105 Si'
_chemical_formula_moiety         'Li4.105 Si'
_chemical_formula_sum            'Li4.105 Si'
_chemical_formula_weight         56.59
_chemical_melting_point          '891 K, peritectic decomposition'
_chemical_name_common            'Lithium Silicide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            16
_cell_length_a                   4.5467(9)
_cell_length_b                   22.065(4)
_cell_length_c                   13.240(3)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      3.6
_cell_volume                     1328.3(5)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15579
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         8.47
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             421
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.024
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+0.1167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                1049
_reflns_number_total             1120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm4029885_si_003.cif
_cod_data_source_block           Li4.11Si_298K
_cod_depositor_comments
;
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               4001855