Synthesis and crystal structure of LiBa2N and identification of LiBa3N
Smetana, Volodymyr; Babizhetskyy, Volodymyr; Vajenine, Grigori V.; Simon, Arndt; Journal of Solid State Chemistry 180 (2007) 1889–1893; doi:10.1016/j.jssc.2007.04.012

data_1573926
_publ_section_title
;
 Synthesis and crystal structure of LiBa2N and identification of LiBa3N
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1889
_journal_page_last               1893
_journal_paper_doi               10.1016/j.jssc.2007.04.012
_journal_volume                  180
_journal_year                    2007
_chemical_formula_sum            'Ba Li N0.25'
_chemical_formula_weight         147.78
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   7.980(5)
_cell_length_b                   7.980(5)
_cell_length_c                   14.263(5)
_cell_measurement_temperature    293(2)
_cell_volume                     908.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30260
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         8.08
_exptl_absorpt_coefficient_mu    9.010
_exptl_crystal_density_diffrn    4.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_refine_diff_density_max         2.156
_refine_diff_density_min         -2.343
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0237P)^2^+14.7019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                682
_reflns_number_total             1216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1-s2.0-S0022459607001648-mmc1.doc
_cod_data_source_block           trans_correl
_cod_original_sg_symbol_H-M      'P 4 2 n m c'
_cod_database_code               1573926