Li0.75Mn1.50Fe1.75(PO4)3: First alluaudite-type iron phosphate containing only Li+ as alkaline ions
Trad, Khiem; Castets, Aurore; Wattiaux, Alain; Delmas, Claude; Ben Amara, Mongi; Carlier, Dany; Journal of Solid State Chemistry 265 (2018) 12–17; doi:10.1016/j.jssc.2018.05.014

data_1560988
_publ_section_title
;
 Li0.75Mn1.50Fe1.75(PO4)3: First alluaudite-type iron phosphate containing
 only Li+ as alkaline ions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               17
_journal_paper_doi               10.1016/j.jssc.2018.05.014
_journal_volume                  265
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Fe7 Li3 Mn6 O48 P12'
_chemical_formula_sum            'Fe1.75 Li0.75 Mn1.5 O12 P3'
_chemical_formula_weight         470.26
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.002(5)
_cell_length_b                   12.509(9)
_cell_length_c                   6.404(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      9.72
_cell_measurement_wavelength     0.71073
_cell_volume                     870.9(12)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.063756
_diffrn_orient_matrix_UB_12      0.048381
_diffrn_orient_matrix_UB_13      -0.11165
_diffrn_orient_matrix_UB_21      -0.064585
_diffrn_orient_matrix_UB_22      -0.035476
_diffrn_orient_matrix_UB_23      0.03557
_diffrn_orient_matrix_UB_31      0.01502
_diffrn_orient_matrix_UB_32      0.052831
_diffrn_orient_matrix_UB_33      0.126449
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1702
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  0.6708
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   5
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+4.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1180
_reflns_number_total             1269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-265-12.cif
_cod_data_source_block           limnfe2(po4)3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Fe1.75 Li0.75 Mn1.50 O12 P3'
_cod_database_code               1560988