A novel lithium copper iron phosphate with idealized formula Li~5~Cu~2~^2+^Fe^3+^(PO~4~)~4~: crystal structure and distribution of defects
Upreti, Shailesh; Yakubovich, Olga V.; Chernova, Natasha A.; Whittingham, M. Stanley; Acta Crystallographica Section E 67 (2011) i29–; doi:10.1107/S1600536811011755

data_2230110
_publ_section_title
;
 A novel lithium copper iron phosphate with idealized formula
 Li~5~Cu~2~^2+^Fe^3+^(PO~4~)~4~: crystal structure and distribution of
 defects
;
_journal_coeditor_code           PK2312
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i29
_journal_paper_doi               10.1107/S1600536811011755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Cu2.10 Fe1.15 Li4.59 (P O4 )4'
_chemical_formula_moiety         'Cu2.10 Fe1.15 O16 P4, 4.59(Li)'
_chemical_formula_sum            'Cu2.1 Fe1.15 Li4.59 O16 P4'
_chemical_formula_weight         609.63
_chemical_name_common            'Lithium Copper Iron Phosphate'
_chemical_name_systematic
;
Pentalithium dicopper iron tetraphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.472(5)
_cell_angle_beta                 89.764(6)
_cell_angle_gamma                75.501(5)
_cell_formula_units_Z            1
_cell_length_a                   4.8950(14)
_cell_length_b                   7.847(2)
_cell_length_c                   8.388(2)
_cell_measurement_reflns_used    8918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.41
_cell_volume                     290.88(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            100441
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             293.9
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.633
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-97 (Sheldrick, 2010)'
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0400P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1647
_reflns_number_total             1775
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2312.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cu2.10 Fe1.15 Li4.59 O16 P4'
_cod_database_code               2230110
_cod_database_fobs_code          2230110