NaFe<sub>2</sub>PO<sub>4</sub>(MoO<sub>4</sub>)<sub>2</sub>: A Promising NASICON-Type Electrode Material for Sodium-Ion Batteries.
Wu, Yun; Cao, Zhenyu; Song, Limei; Gao, Jianhua; ACS applied materials & interfaces 13 (2021) 48865–48871; doi:10.1021/acsami.1c15010

data_4519086
_publ_section_title
;
 NaFe<sub>2</sub>PO<sub>4</sub>(MoO<sub>4</sub>)<sub>2</sub>: A Promising
 NASICON-Type Electrode Material for Sodium-Ion Batteries.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              48865
_journal_page_last               48871
_journal_paper_doi               10.1021/acsami.1c15010
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'Fe2 Mo2 Na O12 P'
_chemical_formula_weight         549.54
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.204(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6950(5)
_cell_length_b                   9.0348(3)
_cell_length_c                   9.2339(3)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      1.6
_cell_volume                     1058.86(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.1342
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14230
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.249
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    3.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.346
_refine_diff_density_min         -2.383
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.0025(6)
_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   1.071
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0805P)^2^+1.7007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2165
_reflns_number_total             2897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c15010_si_002.cif
_cod_data_source_block           NaFe2Mo2PO12
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4519086