Electronic density distribution of Mn-N bonds by a tuning effect through partial replacement of Mn by Co or Ni in a sodium-rich hexacyanoferrate and its influence on the stability as a cathode for Na-ion batteries.
Oliver-Tolentino, M; González M, M; Osiry, H.; Ramos-Sánchez, G; González, I; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16492–16501; doi:10.1039/c8dt03595d

data_7047887
_publ_section_title
;
 Electronic density distribution of Mn-N bonds by a tuning effect through
 partial replacement of Mn by Co or Ni in a sodium-rich hexacyanoferrate
 and its influence on the stability as a cathode for Na-ion batteries.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16492
_journal_page_last               16501
_journal_paper_doi               10.1039/c8dt03595d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C6 Fe Mn N6 Na2 O2'
_chemical_formula_weight         344.89
_chemical_name_systematic
' Manganese Sodium Hexacyanoferrate(III) hydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.114(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.5726(2)
_cell_length_b                   7.5240(3)
_cell_length_c                   7.32639(3)
_cell_measurement_reflns_used    107
_cell_measurement_temperature    298
_cell_volume                     582.40(3)
_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
_computing_data_collection       'D8 ADVANCE BRUKER'
_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'D8 Advanced'
_diffrn_measurement_method       'Bragg Brentano'
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_source         Cooper
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_number            107
_exptl_absorpt_coefficient_mu    19.218
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       powder
_exptl_crystal_F_000             334.0
_pd_char_colour                  green
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function
;
Linear interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        7.459
_pd_proc_ls_prof_wR_expected     6.014
_pd_proc_ls_prof_wR_factor       10.021
_refine_ls_goodness_of_fit_all   1.667
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_reflns         107
_refine_ls_number_restraints     5
_refine_ls_R_factor_gt           0.0922
_refine_ls_R_I_factor            6.966
_refine_ls_wR_factor_ref         0.127
_reflns_number_total             387
_cod_data_source_file            c8dt03595d2.cif
_cod_data_source_block           new_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7047885--7047887.cif.'
_cod_original_cell_volume        582.41(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7047887
_publcif_datablock.id            {89c6e8b9-2493-4eee-99ef-936306a121d6}