Li~24~[MnN~3~]~3~N~2~ and Li~5~[(Li~1-x~Mn~x~)N]~3~, Two Intermediates in the Decomposition Path of Li~7~[MnN~4~] to Li~2~[(Li~1-x~Mn~x~)N]: An Experimental and Theoretical Study
Niewa, R.; Hochrein, O.; Schnelle, W.; Wagner, F.R.; Kniep, R.; Inorganic Chemistry 40 (2001) 5215–5222; doi:10.1021/ic010412o

data_4320312
_publ_section_title
;
 Li~24~[MnN~3~]~3~N~2~ and Li~5~[(Li~1-x~Mn~x~)N]~3~, Two Intermediates in
 the Decomposition Path of Li~7~[MnN~4~] to Li~2~[(Li~1-x~Mn~x~)N]:
 An Experimental and Theoretical Study
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5215
_journal_page_last               5222
_journal_paper_doi               10.1021/ic010412o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Li2[(Li0.33Mn0.67)N]
_chemical_formula_sum            'Li2.33 Mn0.67 N'
_chemical_formula_weight         66.99
_chemical_name_systematic        'Lithium nitridomanganate(I)'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.7125(4)
_cell_length_b                   3.7125(4)
_cell_length_c                   3.8212(6)
_cell_measurement_temperature    293(2)
_cell_volume                     45.610(10)
_computing_molecular_graphics    'Diamond 2.0f (Brandenburg, 1998) [6]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'MSC-Rigaku CCD'
_diffrn_measurement_method
;
  \F-scan 360\%
  60\%-\w-scan at \c = 90\%
  0.5\% steps with 40 s exposures
  detector distance: 35 mm
  2\Q offset: 10\%
;
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0073
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            341
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         5.34
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             31
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       1.6(9)
_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   1.406
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         30
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.406
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0392P)^2^+0.0148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                30
_reflns_number_total             30
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010412o_4.cif
_cod_data_source_block           Li2[(Li1-xMnx)N](x=0.67)
_cod_original_cell_volume        45.62(2)
_cod_database_code               4320312