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_7018888
_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_moiety         'F1 Li1.292 Na0.708 Ni1 O4 P1'
_chemical_formula_sum            'F Li1.292 Na0.708 Ni O4 P'
_chemical_formula_weight         197.9
_chemical_name_systematic        ' ?'
_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            8
_cell_length_a                   10.7874(3)
_cell_length_b                   6.2196(5)
_cell_length_c                   11.1780(4)
_cell_measurement_reflns_used    6967
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.65
_cell_volume                     749.97(7)
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  0.4509
_exptl_absorpt_correction_T_min  0.4411
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.5043
_exptl_crystal_description       sphere
_exptl_crystal_F_000             765
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       580(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.13
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_number_constraints    19
_refine_ls_number_parameters     105
_refine_ls_number_reflns         928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                928
_reflns_number_total             928
_reflns_threshold_expression     I>0\s(I)
_cod_data_source_file            c2dt12375d_3.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'F1 Li1.292 Na0.708 Ni1 O4 P1'
_cod_database_code               7018888