Li3V(MoO4)3: A New Material for Both Li Extraction and Insertion
Mikhailova, D.; Sarapulova, A.; Voss, A.; Thomas, A.; Oswald, S.; Gruner, W.; Trots, D. M.; Bramnik, N. N.; Ehrenberg, H.; Chemistry of Materials 22 (2010) 3165–; doi:10.1021/cm100213a

data_4000871
_publ_section_title
;
 Li3V(MoO4)3: A New Material for Both Li Extraction and Insertion
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3165
_journal_paper_doi               10.1021/cm100213a
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Li3 Mo3 O12 V'
_chemical_formula_weight         551.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0575(4)
_cell_length_b                   10.4562(10)
_cell_length_c                   17.5105(17)
_cell_measurement_temperature    299(2)
_cell_volume                     925.99(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3160
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    5.009
_exptl_crystal_density_diffrn    3.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0058(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   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+1.3257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                968
_reflns_number_total             1096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm100213a_si_001.cif
_cod_data_source_block           c:\sc\livmo2~1\k1\shelx\k1m
_cod_database_code               4000871