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_4340143
_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            'Li2 Sr3'
_chemical_formula_weight         376.74
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n 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            4
_cell_length_a                   9.8034(14)
_cell_length_b                   9.8034(14)
_cell_length_c                   8.7837(18)
_cell_measurement_temperature    293(2)
_cell_volume                     844.2(2)
_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_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  0.1429
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7512
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    18.766
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0379
_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/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                354
_reflns_number_total             503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010165_si_001.cif
_cod_data_source_block           Sr3Li2
_cod_depositor_comments
;
Adding full bibliography for 4340142--4340143.cif.

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum        'Li8 Sr12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1106.96
_cod_database_code               4340143