α-Na3M2(PO4)3 (M = Ti, Fe): Absolute Cationic Ordering in NASICON-Type Phases
Houria Kabbour; Daniel Coillot; Marie Colmont; Christian Masquelier; Olivier Mentré; Journal of the American Chemical Society 133 (2011) 11900–11903; doi:10.1021/ja204321y

data_4106515
_publ_contact_author_address
; Unite de catalyse et de chimie du solide 
Avenue Mendeleiev, cite scientifique 
59652 Villeneuve d'Ascq France
;
_publ_contact_author_email       olivier.mentre@ensc-lille.fr
_publ_contact_author_fax         '+33 (0)3 20 43 68 14'
_publ_contact_author_name        'Mentre, Olivier'
_publ_contact_author_phone       '+33 (0)3 20 33 77 21'
_publ_section_title
;
 \a-Na3M2(PO4)3 (M = Ti, Fe): Absolute Cationic Ordering in NASICON-Type
 Phases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11900
_journal_page_last               11903
_journal_paper_doi               10.1021/ja204321y
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'Na9 O36 P9 Ti6'
_chemical_formula_weight         1348.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2000 Version : 02/05/2006'
_cell_angle_alpha                90.066(3)
_cell_angle_beta                 89.973(3)
_cell_angle_gamma                119.982(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8623(6)
_cell_length_b                   8.8693(5)
_cell_length_c                   21.6431(13)
_cell_volume                     1473.55(16)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32358
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.0392
_exptl_crystal_F_000             1305
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       559(68)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8938
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0111
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                5640
_reflns_number_total             8938
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja204321y_si_002.cif
_cod_data_source_block           (I)
_cod_database_code               4106515