#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:58:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179945 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/40/7024042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024042
loop_
_publ_author_name
'Yip, Thomas W. S.'
'Cussen, Edmund J.'
'Wilson, Claire'
_publ_section_title
;
 Spontaneous formation of crystalline lithium molybdate from solid
 reagents at room temperature.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              411
_journal_page_last               417
_journal_paper_doi               10.1039/b908266b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'Li2 Mo O4'
_chemical_formula_weight         173.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   14.3178(14)
_cell_length_b                   14.3178
_cell_length_c                   9.5757(9)
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.7
_cell_volume                     1700.0(2)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0154
_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/[σ²(Fo²)+(0.0163P)²+2.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                858
_reflns_number_total             867
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b908266b.txt
_cod_data_source_block           li2mo4
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7024042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mo1 Mo 0.647338(13) 0.118283(13) 0.083910(18) 0.00836(8) Uani 1 1 d
Li1 Li 0.4550(3) 0.1411(3) 0.2472(4) 0.0136(8) Uani 1 1 d
Li2 Li 0.8560(3) 0.3091(3) -0.0816(4) 0.0138(8) Uani 1 1 d
O1 O 0.66476(11) 0.00505(11) 0.08466(16) 0.0117(3) Uani 1 1 d
O2 O 0.57914(11) 0.11951(11) 0.23685(15) 0.0122(3) Uani 1 1 d
O3 O 0.77690(12) 0.23377(12) 0.08354(15) 0.0130(3) Uani 1 1 d
O4 O 0.57780(11) 0.11881(11) -0.06860(15) 0.0122(3) Uani 1 1 d
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mo1 O3 107.27(6) . .
O1 Mo1 O2 109.87(7) . .
O3 Mo1 O2 108.67(7) . .
O1 Mo1 O4 110.28(7) . .
O3 Mo1 O4 108.95(7) . .
O2 Mo1 O4 111.68(7) . .
O1 Mo1 Li1 90.65(8) . 18_545
O3 Mo1 Li1 89.77(8) . 18_545
O2 Mo1 Li1 33.47(8) . 18_545
O4 Mo1 Li1 145.14(8) . 18_545
O1 Mo1 Li2 91.35(8) . 17_554
O3 Mo1 Li2 90.48(8) . 17_554
O2 Mo1 Li2 144.62(7) . 17_554
O4 Mo1 Li2 32.95(8) . 17_554
Li1 Mo1 Li2 177.82(9) 18_545 17_554
O1 Mo1 Li1 30.75(7) . 14
O3 Mo1 Li1 76.51(8) . 14
O2 Mo1 Li1 120.98(8) . 14
O4 Mo1 Li1 121.98(8) . 14
Li1 Mo1 Li1 90.34(9) 18_545 14
Li2 Mo1 Li1 91.82(9) 17_554 14
O1 Mo1 Li2 106.24(8) . .
O3 Mo1 Li2 28.83(8) . .
O2 Mo1 Li2 132.17(8) . .
O4 Mo1 Li2 82.98(8) . .
Li1 Mo1 Li2 118.55(9) 18_545 .
Li2 Mo1 Li2 61.65(8) 17_554 .
Li1 Mo1 Li2 79.48(9) 14 .
O1 Mo1 Li2 29.34(8) . 12_545
O3 Mo1 Li2 136.60(8) . 12_545
O2 Mo1 Li2 95.11(8) . 12_545
O4 Mo1 Li2 94.24(8) . 12_545
Li1 Mo1 Li2 91.20(9) 18_545 12_545
Li2 Mo1 Li2 90.11(9) 17_554 12_545
Li1 Mo1 Li2 60.10(8) 14 12_545
Li2 Mo1 Li2 130.21(10) . 12_545
O1 Mo1 Li1 106.63(8) . 2_655
O3 Mo1 Li1 28.33(8) . 2_655
O2 Mo1 Li1 82.90(8) . 2_655
O4 Mo1 Li1 131.63(8) . 2_655
Li1 Mo1 Li1 61.47(8) 18_545 2_655
Li2 Mo1 Li1 118.70(9) 17_554 2_655
Li1 Mo1 Li1 79.54(9) 14 2_655
Li2 Mo1 Li1 57.08(10) . 2_655
Li2 Mo1 Li1 131.50(9) 12_545 2_655
O1 Mo1 Li1 126.53(8) . .
O3 Mo1 Li1 116.35(8) . .
O2 Mo1 Li1 28.18(8) . .
O4 Mo1 Li1 83.82(8) . .
Li1 Mo1 Li1 61.39(8) 18_545 .
Li2 Mo1 Li1 116.62(9) 17_554 .
Li1 Mo1 Li1 147.37(7) 14 .
Li2 Mo1 Li1 126.93(9) . .
Li2 Mo1 Li1 101.86(9) 12_545 .
Li1 Mo1 Li1 98.45(12) 2_655 .
O1 Mo1 Li2 127.32(7) . 3_665
O3 Mo1 Li2 115.76(8) . 3_665
O2 Mo1 Li2 84.16(8) . 3_665
O4 Mo1 Li2 27.94(8) . 3_665
Li1 Mo1 Li2 117.44(9) 18_545 3_665
Li2 Mo1 Li2 60.56(8) 17_554 3_665
Li1 Mo1 Li2 148.39(10) 14 3_665
Li2 Mo1 Li2 98.04(13) . 3_665
Li2 Mo1 Li2 102.01(8) 12_545 3_665
Li1 Mo1 Li2 125.72(8) 2_655 3_665
Li1 Mo1 Li2 56.07(10) . 3_665
O3 Li1 O2 108.36(18) 3_665 .
O3 Li1 O1 111.01(19) 3_665 15_445
O2 Li1 O1 106.87(17) . 15_445
O3 Li1 O2 114.73(18) 3_665 17
O2 Li1 O2 110.51(19) . 17
O1 Li1 O2 105.08(18) 15_445 17
O3 Li1 Li2 35.53(10) 3_665 3_665
O2 Li1 Li2 88.06(15) . 3_665
O1 Li1 Li2 90.62(15) 15_445 3_665
O2 Li1 Li2 150.21(17) 17 3_665
O3 Li1 Mo1 143.94(16) 3_665 17
O2 Li1 Mo1 93.23(14) . 17
O1 Li1 Mo1 88.71(14) 15_445 17
O2 Li1 Mo1 29.21(7) 17 17
Li2 Li1 Mo1 178.67(13) 3_665 17
O3 Li1 Mo1 95.60(13) 3_665 15_445
O2 Li1 Mo1 134.25(16) . 15_445
O1 Li1 Mo1 27.43(7) 15_445 15_445
O2 Li1 Mo1 92.65(13) 17 15_445
Li2 Li1 Mo1 90.06(11) 3_665 15_445
Mo1 Li1 Mo1 88.82(9) 17 15_445
O3 Li1 Li2 124.60(18) 3_665 5_545
O2 Li1 Li2 73.86(13) . 5_545
O1 Li1 Li2 33.07(9) 15_445 5_545
O2 Li1 Li2 115.49(17) 17 5_545
Li2 Li1 Li2 91.52(13) 3_665 5_545
Mo1 Li1 Li2 88.54(12) 17 5_545
Mo1 Li1 Li2 60.50(8) 15_445 5_545
O3 Li1 Mo1 25.40(7) 3_665 3_665
O2 Li1 Mo1 117.95(15) . 3_665
O1 Li1 Mo1 124.02(15) 15_445 3_665
O2 Li1 Mo1 89.50(12) 17 3_665
Li2 Li1 Mo1 60.87(9) 3_665 3_665
Mo1 Li1 Mo1 118.67(11) 17 3_665
Mo1 Li1 Mo1 100.46(9) 15_445 3_665
Li2 Li1 Mo1 147.73(15) 5_545 3_665
O3 Li1 Mo1 85.32(13) 3_665 .
O2 Li1 Mo1 25.27(7) . .
O1 Li1 Mo1 107.09(14) 15_445 .
O2 Li1 Mo1 132.00(15) 17 .
Li2 Li1 Mo1 62.87(9) 3_665 .
Mo1 Li1 Mo1 118.43(11) 17 .
Mo1 Li1 Mo1 130.13(11) 15_445 .
Li2 Li1 Mo1 78.17(10) 5_545 .
Mo1 Li1 Mo1 100.73(10) 3_665 .
O3 Li1 Li1 83.15(12) 3_665 17
O2 Li1 Li1 119.98(13) . 17
O1 Li1 Li1 123.73(18) 15_445 17
O2 Li1 Li1 31.90(11) 17 17
Li2 Li1 Li1 118.65(15) 3_665 17
Mo1 Li1 Li1 60.91(13) 17 17
Mo1 Li1 Li1 100.72(12) 15_445 17
Li2 Li1 Li1 145.60(19) 5_545 17
Mo1 Li1 Li1 57.78(8) 3_665 17
Mo1 Li1 Li1 128.70(7) . 17
O3 Li1 Li1 133.13(15) 3_665 18_545
O2 Li1 Li1 32.67(6) . 18_545
O1 Li1 Li1 107.09(17) 15_445 18_545
O2 Li1 Li1 79.34(17) 17 18_545
Li2 Li1 Li1 120.56(15) 3_665 18_545
Mo1 Li1 Li1 60.75(13) 17 18_545
Mo1 Li1 Li1 129.57(14) 15_445 18_545
Li2 Li1 Li1 78.28(12) 5_545 18_545
Mo1 Li1 Li1 128.81(7) 3_665 18_545
Mo1 Li1 Li1 57.70(8) . 18_545
Li1 Li1 Li1 97.68(16) 17 18_545
O3 Li2 O1 114.2(2) . 11_665
O3 Li2 O4 117.40(18) . 18_544
O1 Li2 O4 106.84(18) 11_665 18_544
O3 Li2 O4 106.83(18) . 2_655
O1 Li2 O4 99.56(16) 11_665 2_655
O4 Li2 O4 110.55(19) 18_544 2_655
O3 Li2 Li1 35.97(11) . 2_655
O1 Li2 Li1 90.54(15) 11_665 2_655
O4 Li2 Li1 153.36(17) 18_544 2_655
O4 Li2 Li1 85.44(14) 2_655 2_655
O3 Li2 Mo1 146.47(16) . 18_544
O1 Li2 Mo1 87.95(13) 11_665 18_544
O4 Li2 Mo1 29.08(7) 18_544 18_544
O4 Li2 Mo1 92.91(14) 2_655 18_544
Li1 Li2 Mo1 177.55(14) 2_655 18_544
O3 Li2 Li1 96.78(16) . 9_654
O1 Li2 Li1 33.15(9) 11_665 9_654
O4 Li2 Li1 92.86(15) 18_544 9_654
O4 Li2 Li1 132.64(16) 2_655 9_654
Li1 Li2 Li1 91.06(14) 2_655 9_654
Mo1 Li2 Li1 88.73(12) 18_544 9_654
O3 Li2 Mo1 26.14(7) . .
O1 Li2 Mo1 129.49(16) 11_665 .
O4 Li2 Mo1 91.37(12) 18_544 .
O4 Li2 Mo1 117.74(15) 2_655 .
Li1 Li2 Mo1 62.05(9) 2_655 .
Mo1 Li2 Mo1 120.38(11) 18_544 .
Li1 Li2 Mo1 101.51(12) 9_654 .
O3 Li2 Mo1 123.02(16) . 11_665
O1 Li2 Mo1 26.25(7) 11_665 11_665
O4 Li2 Mo1 114.91(15) 18_544 11_665
O4 Li2 Mo1 73.33(11) 2_655 11_665
Li1 Li2 Mo1 89.63(11) 2_655 11_665
Mo1 Li2 Mo1 88.16(9) 18_544 11_665
Li1 Li2 Mo1 59.41(8) 9_654 11_665
Mo1 Li2 Mo1 146.77(13) . 11_665
O3 Li2 Li2 132.61(15) . 18_544
O1 Li2 Li2 100.51(17) 11_665 18_544
O4 Li2 Li2 78.91(17) 18_544 18_544
O4 Li2 Li2 33.03(6) 2_655 18_544
Li1 Li2 Li2 118.36(15) 2_655 18_544
Mo1 Li2 Li2 60.09(13) 18_544 18_544
Li1 Li2 Li2 128.16(16) 9_654 18_544
Mo1 Li2 Li2 129.47(7) . 18_544
Mo1 Li2 Li2 77.91(11) 11_665 18_544
O3 Li2 Li2 84.39(12) . 17_554
O1 Li2 Li2 129.38(19) 11_665 17_554
O4 Li2 Li2 33.32(11) 18_544 17_554
O4 Li2 Li2 120.34(12) 2_655 17_554
Li1 Li2 Li2 120.27(15) 2_655 17_554
Mo1 Li2 Li2 62.14(13) 18_544 17_554
Li1 Li2 Li2 102.02(14) 9_654 17_554
Mo1 Li2 Li2 58.26(8) . 17_554
Mo1 Li2 Li2 146.45(18) 11_665 17_554
Li2 Li2 Li2 98.06(16) 18_544 17_554
O3 Li2 Mo1 84.04(13) . 2_655
O1 Li2 Mo1 101.35(14) 11_665 2_655
O4 Li2 Mo1 131.38(16) 18_544 2_655
O4 Li2 Mo1 24.56(7) 2_655 2_655
Li1 Li2 Mo1 61.06(9) 2_655 2_655
Mo1 Li2 Mo1 117.37(11) 18_544 2_655
Li1 Li2 Mo1 129.55(13) 9_654 2_655
Mo1 Li2 Mo1 100.32(10) . 2_655
Mo1 Li2 Mo1 77.99(8) 11_665 2_655
Li2 Li2 Mo1 57.30(8) 18_544 2_655
Li2 Li2 Mo1 128.08(7) 17_554 2_655
Mo1 O1 Li2 124.40(13) . 12_545
Mo1 O1 Li1 121.82(12) . 14
Li2 O1 Li1 113.77(15) 12_545 14
Mo1 O2 Li1 126.55(14) . .
Mo1 O2 Li1 117.32(13) . 18_545
Li1 O2 Li1 115.43(13) . 18_545
Mo1 O3 Li2 125.03(13) . .
Mo1 O3 Li1 126.28(13) . 2_655
Li2 O3 Li1 108.50(17) . 2_655
Mo1 O4 Li2 117.97(13) . 17_554
Mo1 O4 Li2 127.50(14) . 3_665
Li2 O4 Li2 113.66(13) 17_554 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.7593(14) .
Mo1 O3 1.7630(14) .
Mo1 O2 1.7651(15) .
Mo1 O4 1.7697(14) .
Mo1 Li1 3.213(4) 18_545
Mo1 Li2 3.215(4) 17_554
Mo1 Li1 3.245(3) 14
Mo1 Li2 3.277(3) .
Mo1 Li2 3.282(3) 12_545
Mo1 Li1 3.314(4) 2_655
Mo1 Li1 3.322(3) .
Mo1 Li2 3.378(4) 3_665
Li1 O3 1.950(4) 3_665
Li1 O2 1.953(4) .
Li1 O1 1.953(4) 15_445
Li1 O2 1.995(4) 17
Li1 Li2 3.149(6) 3_665
Li1 Mo1 3.213(4) 17
Li1 Mo1 3.246(3) 15_445
Li1 Li2 3.268(5) 5_545
Li1 Mo1 3.314(4) 3_665
Li1 Li1 3.337(5) 17
Li1 Li1 3.337(5) 18_545
Li2 O3 1.930(4) .
Li2 O1 1.949(4) 11_665
Li2 O4 1.980(4) 18_544
Li2 O4 1.995(4) 2_655
Li2 Li1 3.149(6) 2_655
Li2 Mo1 3.215(4) 18_544
Li2 Li1 3.268(5) 9_654
Li2 Mo1 3.282(3) 11_665
Li2 Li2 3.327(5) 18_544
Li2 Li2 3.327(5) 17_554
Li2 Mo1 3.378(4) 2_655
O1 Li2 1.949(4) 12_545
O1 Li1 1.953(4) 14
O2 Li1 1.995(4) 18_545
O3 Li1 1.950(4) 2_655
O4 Li2 1.980(4) 17_554
O4 Li2 1.995(4) 3_665
