LiNi~0.66~Fe~0.34~PO~4~
Liang, Gan; Benson, Ronald E.; Jiying Li; David Vaknin; Daniels, Lee M.; Acta Crystallographica Section E 63 (2007) i73–i74; doi:10.1107/S1600536807007507

data_2212543
_publ_section_title
;
 LiNi~0.66~Fe~0.34~PO~4~
;
_journal_coeditor_code           FI2029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_page_last               i74
_journal_paper_doi               10.1107/S1600536807007507
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li Ni0.66 Fe0.34 P O4'
_chemical_formula_moiety         'Fe0.34 Li Ni0.66 O4 P'
_chemical_formula_sum            'Fe0.34 Li Ni0.66 O4 P'
_chemical_formula_weight         159.63
_chemical_name_common            'Lithium nickel iron phosphate'
_chemical_name_systematic
;
Lithium ferrous nickel 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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0871(16)
_cell_length_b                   5.8845(10)
_cell_length_c                   4.6820(8)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.994
_cell_volume                     277.91(8)
_computing_cell_refinement
;
SCXmini Benchtop Crystallography System Software (Rigaku, 2006)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2005)
;
_computing_molecular_graphics
;
SCXmini Benchtop Crystallography System Software
;
_computing_publication_material
;
CrystalStructure
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 4900
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'data collected from omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2026
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.835
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark amber-brown'
_exptl_crystal_density_diffrn    3.815
_exptl_crystal_density_meas      3.749
_exptl_crystal_density_method    floatation
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.470
_refine_ls_extinction_coef       0.055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0162P)^2^+0.3281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                328
_reflns_number_total             345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2029.cif
_cod_data_source_block           I
_cod_database_code               2212543
_cod_database_fobs_code          2212543