data_lifege
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Fe Ge2 Li O6'
_chemical_formula_weight          303.97
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Li'  'Li'  -0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge'  'Ge'   0.1547   1.8001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    9.9043(7)
_cell_length_b                    8.8298(5)
_cell_length_c                    5.3804(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  108.841(7)
_cell_angle_gamma                 90.00
_cell_volume                      445.32(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.534
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              564
_exptl_absorpt_coefficient_mu     16.570
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2245
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0324
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          4.52
_diffrn_reflns_theta_max          42.90
_reflns_number_total              2245
_reflns_number_gt                 1695
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.099(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2245
_refine_ls_number_parameters      94
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0569
_refine_ls_R_factor_gt            0.0432
_refine_ls_wR_factor_ref          0.1102
_refine_ls_wR_factor_gt           0.1054
_refine_ls_goodness_of_fit_ref    1.127
_refine_ls_restrained_S_all       1.127
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
TA Ge 0.04580(4) 0.34195(4) 0.27975(7) 0.00550(11) Uani 1 1 d . . .
O1A O 0.8591(3) 0.3320(3) 0.1758(5) 0.0068(4) Uani 1 1 d . . .
O2A O 0.1146(3) 0.5210(3) 0.2863(6) 0.0120(5) Uani 1 1 d . . .
O3A O 0.1171(3) 0.2902(3) 0.6133(5) 0.0096(5) Uani 1 1 d . . .
TB Ge 0.55212(4) 0.83963(4) 0.23053(7) 0.00540(11) Uani 1 1 d . . .
O1B O 0.3646(3) 0.8319(3) 0.1074(5) 0.0065(4) Uani 1 1 d . . .
O2B O 0.6284(3) 1.0043(3) 0.3829(5) 0.0091(4) Uani 1 1 d . . .
O3B O 0.6124(3) 0.6906(3) 0.4591(5) 0.0078(4) Uani 1 1 d . . .
FeM1 Fe 0.25083(5) 0.65070(6) 0.21476(10) 0.00532(15) Uani 0.999(4) 1 d P . .
LiM2 Li 0.2583(8) 0.0136(10) 0.2213(14) 0.016(2) Uani 1.00(5) 1 d P . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
TA 0.00432(19) 0.00492(19) 0.00664(15) -0.00025(11) 0.00091(12) -0.00099(11)
O1A 0.0045(11) 0.0068(11) 0.0079(9) 0.0017(8) 0.0005(8) 0.0012(8)
O2A 0.0128(13) 0.0062(12) 0.0179(12) -0.0023(9) 0.0063(10) -0.0052(9)
O3A 0.0087(12) 0.0103(12) 0.0102(10) 0.0016(9) 0.0037(9) -0.0029(9)
TB 0.00447(19) 0.00452(18) 0.00653(15) -0.00025(11) 0.00086(12) -0.00082(11)
O1B 0.0042(10) 0.0070(11) 0.0073(9) 0.0002(8) 0.0005(8) -0.0008(8)
O2B 0.0110(12) 0.0071(11) 0.0098(9) -0.0036(8) 0.0044(9) -0.0046(9)
O3B 0.0073(11) 0.0083(11) 0.0083(9) 0.0033(8) 0.0033(8) 0.0014(8)
FeM1 0.0047(3) 0.0041(2) 0.00651(19) 0.00011(15) 0.00079(16) 0.00000(15)
LiM2 0.011(4) 0.019(4) 0.013(3) -0.001(3) -0.002(3) 0.004(3)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
TA O2A 1.717(3) . ?
TA O3A 1.752(3) 4_565 ?
TA O1A 1.752(3) 1_455 ?
TA O3A 1.764(3) . ?
TA LiM2 2.911(7) 4_566 ?
O1A TA 1.752(3) 1_655 ?
O1A FeM1 2.036(3) 3_665 ?
O1A FeM1 2.123(3) 2_645 ?
O1A LiM2 2.156(9) 2_655 ?
O2A FeM1 1.902(3) . ?
O2A LiM2 2.334(8) 4_566 ?
O3A TA 1.752(3) 4_566 ?
O3A LiM2 2.185(9) 4_566 ?
TB O2B 1.720(3) . ?
TB O1B 1.760(3) . ?
TB O3B 1.768(3) . ?
TB O3B 1.767(2) 4_575 ?
TB LiM2 3.213(7) 3_666 ?
O1B FeM1 2.054(3) 4_575 ?
O1B LiM2 2.115(9) 1_565 ?
O1B FeM1 2.141(3) . ?
O2B FeM1 1.945(3) 2_655 ?
O2B LiM2 2.068(8) 3_666 ?
O3B TB 1.767(2) 4_576 ?
O3B LiM2 2.414(9) 2_655 ?
FeM1 O2B 1.945(3) 2_645 ?
FeM1 O1A 2.036(3) 3_665 ?
FeM1 O1B 2.054(3) 4_576 ?
FeM1 O1A 2.123(3) 2_655 ?
FeM1 LiM2 3.047(8) 4_565 ?
FeM1 LiM2 3.067(8) 4_566 ?
FeM1 LiM2 3.205(9) 1_565 ?
LiM2 O2B 2.068(8) 3_666 ?
LiM2 O1B 2.115(9) 1_545 ?
LiM2 O1A 2.156(9) 2_645 ?
LiM2 O3A 2.185(9) 4_565 ?
LiM2 O2A 2.334(8) 4_565 ?
LiM2 O3B 2.414(9) 2_645 ?
LiM2 TA 2.911(7) 4_565 ?
LiM2 FeM1 3.047(8) 4_566 ?
LiM2 FeM1 3.067(8) 4_565 ?
LiM2 FeM1 3.205(9) 1_545 ?
LiM2 TB 3.213(7) 3_666 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2A TA O3A 113.63(13) . 4_565 ?
O2A TA O1A 115.05(13) . 1_455 ?
O3A TA O1A 111.16(12) 4_565 1_455 ?
O2A TA O3A 101.08(14) . . ?
O3A TA O3A 104.63(10) 4_565 . ?
O1A TA O3A 110.25(12) 1_455 . ?
O2A TA LiM2 53.30(19) . 4_566 ?
O3A TA LiM2 113.86(19) 4_565 4_566 ?
O1A TA LiM2 133.86(18) 1_455 4_566 ?
O3A TA LiM2 48.45(19) . 4_566 ?
TA O1A FeM1 118.89(13) 1_655 3_665 ?
TA O1A FeM1 122.14(13) 1_655 2_645 ?
FeM1 O1A FeM1 101.05(11) 3_665 2_645 ?
TA O1A LiM2 118.8(2) 1_655 2_655 ?
FeM1 O1A LiM2 93.2(2) 3_665 2_655 ?
FeM1 O1A LiM2 97.0(2) 2_645 2_655 ?
TA O2A FeM1 148.53(17) . . ?
TA O2A LiM2 90.5(2) . 4_566 ?
FeM1 O2A LiM2 92.2(2) . 4_566 ?
TA O3A TA 126.72(16) 4_566 . ?
TA O3A LiM2 136.2(2) 4_566 4_566 ?
TA O3A LiM2 94.4(2) . 4_566 ?
O2B TB O1B 117.40(13) . . ?
O2B TB O3B 107.47(13) . . ?
O1B TB O3B 108.12(12) . . ?
O2B TB O3B 107.92(12) . 4_575 ?
O1B TB O3B 106.27(12) . 4_575 ?
O3B TB O3B 109.51(9) . 4_575 ?
O2B TB LiM2 35.41(18) . 3_666 ?
O1B TB LiM2 126.42(16) . 3_666 ?
O3B TB LiM2 72.30(18) . 3_666 ?
O3B TB LiM2 124.48(16) 4_575 3_666 ?
TB O1B FeM1 123.08(13) . 4_575 ?
TB O1B LiM2 115.1(2) . 1_565 ?
FeM1 O1B LiM2 94.7(2) 4_575 1_565 ?
TB O1B FeM1 120.72(13) . . ?
FeM1 O1B FeM1 99.89(11) 4_575 . ?
LiM2 O1B FeM1 97.7(3) 1_565 . ?
TB O2B FeM1 130.33(14) . 2_655 ?
TB O2B LiM2 115.8(3) . 3_666 ?
FeM1 O2B LiM2 98.8(3) 2_655 3_666 ?
TB O3B TB 123.96(15) . 4_576 ?
TB O3B LiM2 107.8(2) . 2_655 ?
TB O3B LiM2 126.8(2) 4_576 2_655 ?
O2A FeM1 O2B 101.12(13) . 2_645 ?
O2A FeM1 O1A 94.36(12) . 3_665 ?
O2B FeM1 O1A 86.66(11) 2_645 3_665 ?
O2A FeM1 O1B 91.51(12) . 4_576 ?
O2B FeM1 O1B 98.44(11) 2_645 4_576 ?
O1A FeM1 O1B 171.35(11) 3_665 4_576 ?
O2A FeM1 O1A 86.38(11) . 2_655 ?
O2B FeM1 O1A 172.32(11) 2_645 2_655 ?
O1A FeM1 O1A 94.49(10) 3_665 2_655 ?
O1B FeM1 O1A 79.54(10) 4_576 2_655 ?
O2A FeM1 O1B 167.00(12) . . ?
O2B FeM1 O1B 90.04(11) 2_645 . ?
O1A FeM1 O1B 79.52(10) 3_665 . ?
O1B FeM1 O1B 93.43(10) 4_576 . ?
O1A FeM1 O1B 82.72(10) 2_655 . ?
O2A FeM1 LiM2 96.21(17) . 4_565 ?
O2B FeM1 LiM2 42.11(16) 2_645 4_565 ?
O1A FeM1 LiM2 44.94(17) 3_665 4_565 ?
O1B FeM1 LiM2 140.55(16) 4_576 4_565 ?
O1A FeM1 LiM2 139.42(17) 2_655 4_565 ?
O1B FeM1 LiM2 87.57(17) . 4_565 ?
O2A FeM1 LiM2 49.49(16) . 4_566 ?
O2B FeM1 LiM2 94.89(18) 2_645 4_566 ?
O1A FeM1 LiM2 143.50(16) 3_665 4_566 ?
O1B FeM1 LiM2 43.42(16) 4_576 4_566 ?
O1A FeM1 LiM2 88.71(18) 2_655 4_566 ?
O1B FeM1 LiM2 136.83(16) . 4_566 ?
LiM2 FeM1 LiM2 123.3(3) 4_565 4_566 ?
O2A FeM1 LiM2 127.97(16) . 1_565 ?
O2B FeM1 LiM2 130.79(16) 2_645 1_565 ?
O1A FeM1 LiM2 86.50(15) 3_665 1_565 ?
O1B FeM1 LiM2 84.88(14) 4_576 1_565 ?
O1A FeM1 LiM2 41.88(15) 2_655 1_565 ?
O1B FeM1 LiM2 40.84(15) . 1_565 ?
LiM2 FeM1 LiM2 118.6(2) 4_565 1_565 ?
LiM2 FeM1 LiM2 118.0(3) 4_566 1_565 ?
O2B LiM2 O1B 94.9(3) 3_666 1_545 ?
O2B LiM2 O1A 80.6(3) 3_666 2_645 ?
O1B LiM2 O1A 82.6(3) 1_545 2_645 ?
O2B LiM2 O3A 115.0(4) 3_666 4_565 ?
O1B LiM2 O3A 149.4(4) 1_545 4_565 ?
O1A LiM2 O3A 107.8(3) 2_645 4_565 ?
O2B LiM2 O2A 167.2(5) 3_666 4_565 ?
O1B LiM2 O2A 79.0(3) 1_545 4_565 ?
O1A LiM2 O2A 87.4(3) 2_645 4_565 ?
O3A LiM2 O2A 72.9(2) 4_565 4_565 ?
O2B LiM2 O3B 106.4(3) 3_666 2_645 ?
O1B LiM2 O3B 89.8(3) 1_545 2_645 ?
O1A LiM2 O3B 170.1(4) 2_645 2_645 ?
O3A LiM2 O3B 75.9(3) 4_565 2_645 ?
O2A LiM2 O3B 85.0(3) 4_565 2_645 ?
O2B LiM2 TA 152.0(4) 3_666 4_565 ?
O1B LiM2 TA 113.1(3) 1_545 4_565 ?
O1A LiM2 TA 103.2(3) 2_645 4_565 ?
O3A LiM2 TA 37.17(13) 4_565 4_565 ?
O2A LiM2 TA 36.15(13) 4_565 4_565 ?
O3B LiM2 TA 74.1(2) 2_645 4_565 ?
O2B LiM2 FeM1 39.10(17) 3_666 4_566 ?
O1B LiM2 FeM1 92.6(3) 1_545 4_566 ?
O1A LiM2 FeM1 41.85(16) 2_645 4_566 ?
O3A LiM2 FeM1 114.6(3) 4_565 4_566 ?
O2A LiM2 FeM1 129.3(3) 4_565 4_566 ?
O3B LiM2 FeM1 145.5(3) 2_645 4_566 ?
TA LiM2 FeM1 134.8(3) 4_565 4_566 ?
O2B LiM2 FeM1 136.8(4) 3_666 4_565 ?
O1B LiM2 FeM1 41.87(16) 1_545 4_565 ?
O1A LiM2 FeM1 90.9(3) 2_645 4_565 ?
O3A LiM2 FeM1 108.0(3) 4_565 4_565 ?
O2A LiM2 FeM1 38.29(14) 4_565 4_565 ?
O3B LiM2 FeM1 79.2(2) 2_645 4_565 ?
TA LiM2 FeM1 71.24(16) 4_565 4_565 ?
FeM1 LiM2 FeM1 123.3(3) 4_566 4_565 ?
O2B LiM2 FeM1 86.4(3) 3_666 1_545 ?
O1B LiM2 FeM1 41.44(18) 1_545 1_545 ?
O1A LiM2 FeM1 41.12(18) 2_645 1_545 ?
O3A LiM2 FeM1 141.2(3) 4_565 1_545 ?
O2A LiM2 FeM1 81.6(3) 4_565 1_545 ?
O3B LiM2 FeM1 131.0(3) 2_645 1_545 ?
TA LiM2 FeM1 114.9(2) 4_565 1_545 ?
FeM1 LiM2 FeM1 61.75(17) 4_566 1_545 ?
FeM1 LiM2 FeM1 61.55(16) 4_565 1_545 ?
O2B LiM2 TB 28.81(14) 3_666 3_666 ?
O1B LiM2 TB 112.0(3) 1_545 3_666 ?
O1A LiM2 TB 105.5(3) 2_645 3_666 ?
O3A LiM2 TB 93.3(3) 4_565 3_666 ?
O2A LiM2 TB 163.7(4) 4_565 3_666 ?
O3B LiM2 TB 83.1(2) 2_645 3_666 ?
TA LiM2 TB 128.8(3) 4_565 3_666 ?
FeM1 LiM2 TB 64.13(14) 4_566 3_666 ?
FeM1 LiM2 TB 147.7(3) 4_565 3_666 ?
FeM1 LiM2 TB 114.7(2) 1_545 3_666 ?
 
_diffrn_measured_fraction_theta_max    0.685
_diffrn_reflns_theta_full              42.90
_diffrn_measured_fraction_theta_full   0.685
_refine_diff_density_max    2.334
_refine_diff_density_min   -4.014
_refine_diff_density_rms    0.478