Li~9~Al~4~Sn~5~ as a new ordered superstructure of the Li~13~Sn~5~ type
Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Tarasiuk, Ivan; Ehrenberg, Helmut; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S205322961700420X

data_2020747
_publ_section_title
;
 Li~9~Al~4~Sn~5~ as a new ordered superstructure of the Li~13~Sn~5~ type
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961700420X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Li9 Al4 Sn5'
_chemical_formula_moiety         'Al4 Li2 Sn5, 7(Li)'
_chemical_formula_sum            'Al4 Li9 Sn5'
_chemical_formula_weight         763.93
_chemical_name_systematic
;
Nonalithium tetraaluminium pentastannide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
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_cell_length_c                   17.077(3)
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3006
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.438
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    9.569
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    3.855
_exptl_crystal_density_meas      3.86(2)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       plate
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.241
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                324
_reflns_number_total             352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3033sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        329.06(12)
_cod_database_code               2020747
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_cod_database_fobs_code 2020747