Single crystal X-ray structure study of the Li2−xNaxNi[PO4]F system
Ben Yahia, Hamdi; Shikano, Masahiro; Koike, Shinji; Tatsumi, Kuniaki; Kobayashi, Hironori; Dalton Transactions 41 (2012) 5838–; doi:10.1039/c2dt12375d

data_7018887
_publ_section_title
;
 Single crystal X-ray structure study of the Li2&#x2212;xNaxNi[PO4]F
 system
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5838
_journal_paper_doi               10.1039/c2dt12375d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'F Na2 Ni O4 P'
_chemical_formula_weight         218.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4581(8)
_cell_length_b                   5.1991(3)
_cell_length_c                   13.6978(16)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.46
_cell_volume                     825.14(15)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       Multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7599
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.5188
_exptl_crystal_description       sphere
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.18
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                1877
_reflns_number_total             1877
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            c2dt12375d_2.cif
_cod_data_source_block           I
_cod_original_formula_sum        'F1 Na2 Ni1 O4 P1'
_cod_database_code               7018887