Crystal structure of spinel-type Li~0.64~Fe~2.15~Ge~0.21~O~4~
Redhammer, Günther J.; Tippelt, Gerold; Acta Crystallographica Section E 72 (2016) 505–508; doi:10.1107/S205698901600414X

data_2241605
_publ_section_title
;
 Crystal structure of spinel-type Li~0.64~Fe~2.15~Ge~0.21~O~4~
;
_journal_coeditor_code           WM5279
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              505
_journal_page_last               508
_journal_paper_doi               10.1107/S205698901600414X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Li0.64 Fe2.15 Ge0.21 O4'
_chemical_formula_moiety         'Fe2.15 Ge0.21 Li0.64 O4'
_chemical_formula_sum            'Fe2.15 Ge0.21 Li0.64 O4'
_chemical_formula_weight         203.5
_chemical_name_systematic
;
Lithium diiron(III) germanium tetraoxide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2903(3)
_cell_length_b                   8.2903(3)
_cell_length_c                   8.2903(3)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      41.928
_cell_measurement_theta_min      6.964
_cell_volume                     569.78(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from an isotypic structure'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w-scan at 4 different \f positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.928
_diffrn_reflns_theta_min         6.964
_exptl_absorpt_coefficient_mu    12.85
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.744
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             771
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.666
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+2.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                114
_reflns_number_total             118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5279sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        569.78(6)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2241605
_cod_database_fobs_code 2241605