Multiple Twinning As a Structure Directing Mechanism in Layered Rock-Salt-Type Oxides: NaMnO2Polymorphism, Redox Potentials, and Magnetism
Abakumov, Artem M.; Tsirlin, Alexander A.; Bakaimi, Ioanna; Van Tendeloo, Gustaaf; Lappas, Alexandros; Chemistry of Materials  (2014) 140509152558002–; doi:10.1021/cm5011696

data_4002590
_publ_section_title
;
 Multiple Twinning As a Structure Directing Mechanism in Layered
 Rock-Salt-Type Oxides: NaMnO2Polymorphism, Redox Potentials, and
 Magnetism
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              140509152558002
_journal_paper_doi               10.1021/cm5011696
_journal_year                    2014
_chemical_formula_sum            'Mn Na O2'
_chemical_formula_weight         109.9
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
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_space_group_ssg_name            X2/m(\a0\g)00
_cell_angle_alpha                90
_cell_angle_beta                 91.4521
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   2.85523(10)
_cell_length_c                   4.7799(2)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_volume                     43.059(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0787
_exptl_crystal_density_diffrn    4.2379
_exptl_crystal_F_000             52
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
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_pd_meas_2theta_range_min        3.000
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_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0577
_pd_proc_ls_prof_wR_expected     0.0520
_pd_proc_ls_prof_wR_factor       0.0719
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_constraints    0
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.4475
_refine_ls_shift/su_mean         0.1262
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0222
_refine_ls_wR_factor_gt          0.0221
_cod_data_source_file            cm5011696_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'Mn1 Na1 O2'
_cod_database_code               4002590
_jana_cell_commen_supercell_matrix_1_1 2
_jana_cell_commen_supercell_matrix_1_2 0
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_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 2
_jana_cell_commen_t_section_1    0