#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/63/2016392.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016392
loop_
_publ_author_name
'A. van der Lee'
'M. Beaurain'
'P. Armand'
_publ_section_title
;
 LiFe(MoO₄)₂, LiGa(MoO₄)₂ and Li₃Ga(MoO₄)₃
;
_journal_coeditor_code           IZ3035
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i4
_journal_paper_doi               10.1107/S0108270107061975
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li Fe (Mo O4)2'
_chemical_formula_moiety         'Fe1 Li1 Mo2 O8'
_chemical_formula_sum            'Fe Li Mo2 O8'
_chemical_formula_weight         382.66
_chemical_name_systematic
;
lithium iron dimolybdate
;
_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
_cell_angle_alpha                90.806(3)
_cell_angle_beta                 110.315(3)
_cell_angle_gamma                105.3850(15)
_cell_formula_units_Z            2
_cell_length_a                   6.7592(2)
_cell_length_b                   7.1773(2)
_cell_length_c                   7.2398(2)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.2220
_cell_measurement_theta_min      2.9539
_cell_volume                     315.376(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
CAMERON (Watkin et al.,  1996) and DrawXtl (Finger et al.,
2007)
;
_computing_publication_material  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       Xcalibur-I
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-I'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        29.084
_diffrn_reflns_theta_max         32.315
_diffrn_reflns_theta_min         2.964
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007);
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    4.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1979
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.001177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick, w = 1/[σ²(F²) + (0.01P)² + 0.66P],
where P = [max(Fo²,0) + 2Fc²]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0347
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                1966
_reflns_number_total             1977
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz3035.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Fe1 Li1 Mo2 O8'
_cod_database_code               2016392
_cod_database_fobs_code          2016392
loop_
_symmetry_equiv_pos_as_xyz
' x,y,z'
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_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
Mo Mo1 0.33314(3) 0.57612(2) 0.29130(2) 0.0054 Uani 1.0000
Mo Mo2 0.82113(2) -0.03786(2) 0.22280(2) 0.0046 Uani 1.0000
Fe Fe3 0.39993(4) 0.10025(4) 0.31839(4) 0.0041 Uani 1.0000
Li Li4 0.7711(6) 0.4465(6) 0.2593(6) 0.0142 Uani 1.0000
O O5 0.4178(2) 0.84077(19) 0.3846(2) 0.0062 Uani 1.0000
O O6 0.2536(3) 0.5702(2) 0.0397(2) 0.0120 Uani 1.0000
O O7 0.0947(2) 0.4847(2) 0.3361(2) 0.0111 Uani 1.0000
O O8 0.4814(2) 0.3844(2) 0.3508(2) 0.0077 Uani 1.0000
O O9 0.6858(2) 0.1297(2) 0.2697(2) 0.0075 Uani 1.0000
O O10 0.7680(2) -0.0471(2) -0.0336(2) 0.0114 Uani 1.0000
O O11 0.7130(2) -0.2750(2) 0.2649(2) 0.0096 Uani 1.0000
O O12 1.1113(2) 0.0466(2) 0.3552(2) 0.0083 Uani 1.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe 0.3463 0.8444 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Mo1 O11 2_666 1_565 88.05(5) no
O8 Mo1 Fe3 2_666 2_666 36.49(3) no
O11 Mo1 Fe3 1_565 2_666 75.97(3) no
O8 Mo1 Mo1 2_666 2_666 31.16(3) no
O11 Mo1 Mo1 1_565 2_666 79.99(3) no
Fe3 Mo1 Mo1 2_666 2_666 63.653(7) no
O8 Mo1 O5 2_666 . 71.43(5) no
O11 Mo1 O5 1_565 . 73.86(5) no
Fe3 Mo1 O5 2_666 . 35.14(4) no
Mo1 Mo1 O5 2_666 . 98.07(4) no
O8 Mo1 O6 2_666 . 168.64(6) no
O11 Mo1 O6 1_565 . 80.60(6) no
Fe3 Mo1 O6 2_666 . 137.80(5) no
Mo1 Mo1 O6 2_666 . 144.59(5) no
O5 Mo1 O6 . . 104.56(7) no
O8 Mo1 O7 2_666 . 85.81(6) no
O11 Mo1 O7 1_565 . 173.77(6) no
Fe3 Mo1 O7 2_666 . 98.36(5) no
Mo1 Mo1 O7 2_666 . 95.24(5) no
O5 Mo1 O7 . . 103.07(7) no
O8 Mo1 O8 2_666 . 73.13(6) no
O11 Mo1 O8 1_565 . 73.88(5) no
Fe3 Mo1 O8 2_666 . 102.61(4) no
Mo1 Mo1 O8 2_666 . 41.97(4) no
O5 Mo1 O8 . . 132.18(6) no
O6 Mo1 O7 . . 105.52(7) no
O6 Mo1 O8 . . 103.90(7) no
O7 Mo1 O8 . . 105.26(7) no
Fe3 Mo2 O9 . . 24.57(4) no
Fe3 Mo2 O10 . . 108.85(5) no
O9 Mo2 O10 . . 104.70(7) no
Fe3 Mo2 O11 . . 90.01(5) no
O9 Mo2 O11 . . 114.10(7) no
O10 Mo2 O11 . . 105.95(7) no
Fe3 Mo2 O12 . . 128.60(5) no
O9 Mo2 O12 . . 111.45(7) no
O10 Mo2 O12 . . 109.19(7) no
O11 Mo2 O12 . . 111.01(7) no
O5 Fe3 O12 2_666 1_455 94.15(6) no
O5 Fe3 Fe3 2_666 2_656 38.55(4) no
O12 Fe3 Fe3 1_455 2_656 92.94(4) no
O5 Fe3 O5 2_666 1_545 79.26(6) no
O12 Fe3 O5 1_455 1_545 90.29(6) no
Fe3 Fe3 O5 2_656 1_545 40.71(4) no
O5 Fe3 O10 2_666 2_655 178.67(6) no
O12 Fe3 O10 1_455 2_655 87.11(6) no
Fe3 Fe3 O10 2_656 2_655 141.86(5) no
O5 Fe3 O10 1_545 2_655 101.17(6) no
O5 Fe3 Mo1 2_666 2_666 31.83(4) no
O12 Fe3 Mo1 1_455 2_666 94.57(4) no
Fe3 Fe3 Mo1 2_656 2_666 70.379(10) no
O5 Fe3 Mo1 1_545 2_666 111.08(4) no
O10 Fe3 Mo1 2_655 2_666 147.68(5) no
O5 Fe3 Mo2 2_666 . 91.52(4) no
O12 Fe3 Mo2 1_455 . 153.74(4) no
Fe3 Fe3 Mo2 2_656 . 75.867(10) no
O5 Fe3 Mo2 1_545 . 65.62(4) no
O10 Fe3 Mo2 2_655 . 87.53(4) no
O5 Fe3 O8 2_666 . 79.27(6) no
O12 Fe3 O8 1_455 . 98.59(6) no
Fe3 Fe3 O8 2_656 . 117.49(4) no
O5 Fe3 O8 1_545 . 157.28(6) no
O10 Fe3 O8 2_655 . 100.13(6) no
O5 Fe3 O9 2_666 . 88.22(6) no
O12 Fe3 O9 1_455 . 174.86(6) no
Fe3 Fe3 O9 2_656 . 86.07(4) no
O5 Fe3 O9 1_545 . 85.66(6) no
O10 Fe3 O9 2_655 . 90.56(6) no
Mo1 Fe3 Mo2 2_666 . 103.551(9) no
Mo1 Fe3 O8 2_666 . 47.66(4) no
Mo2 Fe3 O8 . . 107.66(4) no
Mo1 Fe3 O9 2_666 . 89.85(4) no
Mo2 Fe3 O9 . . 21.34(4) no
O8 Fe3 O9 . . 86.33(6) no
Fe3 O5 Fe3 2_666 1_565 100.74(6) no
Fe3 O5 Mo1 2_666 . 113.03(7) no
Fe3 O5 Mo1 1_565 . 146.20(8) no
Mo1 O8 Fe3 2_666 . 95.85(6) no
Mo1 O8 Mo1 2_666 . 106.87(6) no
Fe3 O8 Mo1 . . 136.55(8) no
Fe3 O9 Mo2 . . 134.08(8) no
Fe3 O10 Mo2 2_655 . 158.81(9) no
Mo1 O11 Mo2 1_545 . 127.16(7) no
Fe3 O12 Mo2 1_655 . 142.30(8) no
O6 Li4 O7 2_665 1_655 87.75(16) no
O6 Li4 O7 2_665 2_666 166.37(19) no
O7 Li4 O7 1_655 2_666 79.70(14) no
O6 Li4 O8 2_665 . 123.46(19) no
O7 Li4 O8 1_655 . 148.0(2) no
O7 Li4 O8 2_666 . 69.76(12) no
O6 Li4 O9 2_665 . 95.07(17) no
O7 Li4 O9 1_655 . 95.34(16) no
O7 Li4 O9 2_666 . 91.39(14) no
O8 Li4 O9 . . 76.40(14) no
O6 Li4 O11 2_665 1_565 95.30(17) no
O7 Li4 O11 1_655 1_565 108.95(19) no
O7 Li4 O11 2_666 1_565 83.91(14) no
O8 Li4 O11 . 1_565 77.89(14) no
O9 Li4 O11 . 1_565 153.9(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O8 2_666 2.4291(14) no
Mo1 O11 1_565 2.5812(15) no
Mo1 Fe3 2_666 3.2691(3) no
Mo1 Mo1 2_666 3.4759(3) no
Mo1 O5 . 1.8736(13) yes
Mo1 O6 . 1.7074(15) yes
Mo1 O7 . 1.7148(15) yes
Mo1 O8 . 1.8792(13) yes
Mo2 Fe3 . 3.5232(3) no
Mo2 O9 . 1.7851(14) yes
Mo2 O10 . 1.7608(15) yes
Mo2 O11 . 1.7417(14) yes
Mo2 O12 . 1.7835(14) yes
Fe3 O5 2_666 2.0444(14) yes
Fe3 O12 1_455 1.9977(14) yes
Fe3 Fe3 2_656 3.0798(5) no
Fe3 O5 1_545 1.9537(13) yes
Fe3 O10 2_655 1.9514(15) yes
Fe3 O8 . 1.9543(14) yes
Fe3 O9 . 2.0397(14) yes
Li4 O6 2_665 2.112(4) yes
Li4 O7 1_655 2.001(4) yes
Li4 O7 2_666 2.743(4) yes
Li4 O8 . 2.217(4) yes
Li4 O9 . 2.202(4) yes
Li4 O11 1_565 2.139(4) yes
