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_7047885
_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            'C12 Co1.1 Fe2 Mn0.9 N12 Na4 O4'
_chemical_formula_weight         694.17
_chemical_name_systematic
' Manganese Cobalt 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'
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_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
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_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
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_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        4.076
_pd_proc_ls_prof_wR_expected     3.485
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_refine_ls_goodness_of_fit_all   1.538
_refine_ls_number_constraints    0
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_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7047885--7047887.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 Co1.10 Fe2 Mn0.90 N12 Na4 O4'
_cod_database_code               7047885
_publcif_datablock.id            {aba350f4-0c92-4338-9f1f-f2613be1ec1e}