Synthesis, Crystal Structure, and TEM Analysis of Sr19Li44 and Sr3Li2: A Reinvestigation of the Sr-Li Phase Diagram.
Smetana, Volodymyr; Kienle, Lorenz; Duppel, Viola; Simon, Arndt; Inorganic chemistry 54 (2015) 733–739; doi:10.1021/ic5010165

data_4340142
_publ_section_title
;
 Synthesis, Crystal Structure, and TEM Analysis of Sr19Li44 and Sr3Li2: A
 Reinvestigation of the Sr-Li Phase Diagram.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              733
_journal_page_last               739
_journal_paper_doi               10.1021/ic5010165
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li44 Sr19'
_chemical_formula_weight         1970.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 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                   15.912(2)
_cell_length_b                   15.912(2)
_cell_length_c                   31.831(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      3.6
_cell_volume                     8059(2)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'omega scan'
_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  0.1526
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            47846
_diffrn_reflns_theta_full        31.24
_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    12.452
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            silver-metallic'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3755
_reflns_number_total             6578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010165_si_001.cif
_cod_data_source_block           Sr19Li44
_cod_depositor_comments
'Adding full bibliography for 4340142--4340143.cif.'
_cod_database_code               4340142