Structure and Stability of Sodium Intercalated Phases in Olivine FePO4
Moreau, P.; Guyomard, D.; Gaubicher, J.; Boucher, F.; Chemistry of Materials 22 (2010) 4126–; doi:10.1021/cm101377h

data_4000895
_publ_section_title
;
 Structure and Stability of Sodium Intercalated Phases in Olivine FePO4
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4126
_journal_paper_doi               10.1021/cm101377h
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Fe O4 P, 0.71(Na)'
_chemical_formula_structural     'Na0.71 Fe1 P1 O4'
_chemical_formula_sum            'Fe Na0.71 O4 P'
_chemical_formula_weight         167.1
_chemical_name_systematic
;
sodium iron phosphate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2886(7)
_cell_length_b                   6.0822(4)
_cell_length_c                   4.9372(4)
_cell_measurement_temperature    296
_cell_volume                     308.96(4)
_computing_cell_refinement       'JANA2006 (Petricek et al., 2006)'
_computing_data_collection       'DIFFRACplus XRD COMMANDER, BRUKER AXS'
_computing_data_reduction        JANA2006
_computing_molecular_graphics    'Diamond v3.2, Crystal Impact GbR'
_computing_publication_material  JANA2006
_computing_structure_refinement  JANA2006
_computing_structure_solution    'FOX (Favre-Nocolin et al., 2002)'
_diffrn_ambient_temperature      296
_diffrn_detector                 Moxtek
_diffrn_detector_type            'Si pin diode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    43.897
_exptl_crystal_density_diffrn    3.5921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             323
_pd_char_colour                  black
_pd_char_particle_morphology     'nanometric particles'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        75.000
_pd_meas_2theta_range_min        9.000
_pd_meas_number_of_points        2201
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        75
_pd_proc_2theta_range_min        9
_pd_proc_ls_background_function  '14 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Lorentzian
_pd_proc_ls_prof_R_factor        0.0486
_pd_proc_ls_prof_wR_expected     0.0466
_pd_proc_ls_prof_wR_factor       0.0640
_pd_spec_mounting                'powder deposited on a glass slide'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.1
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_number_constraints    2
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0145
_refine_ls_R_I_factor            0.0260
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0003
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0175
_refine_ls_wR_factor_ref         0.0175
_cod_data_source_file            cm101377h_si_003.cif
_cod_data_source_block           Na0.7FePO4
_cod_original_cell_volume        308.95(4)
_cod_original_formula_sum        'Fe1 Na0.71 O4 P1'
_cod_database_code               4000895