Li~3+{δ~}V~6~O~13~: a short-range-ordered lithium insertion mechanism
Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.; Acta Crystallographica Section B 60 (2004) 382–387; doi:10.1107/S0108768104013096

data_2102556
_publ_section_title
;
 Li~3+{\d~}V~6~O~13~: a short-range-ordered lithium insertion mechanism
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              382
_journal_page_last               387
_journal_paper_doi               10.1107/S0108768104013096
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'Li3 O13 V6'
_chemical_formula_weight         534.5
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.596(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7920(10)
_cell_length_b                   3.9214(4)
_cell_length_c                   10.1890(10)
_cell_measurement_reflns_used    855
_cell_measurement_temperature    295
_cell_measurement_theta_max      54.733
_cell_measurement_theta_min      5.538
_cell_volume                     463.12(8)
_computing_cell_refinement       'SAINT+ (Bruker 2003)'
_computing_data_collection       'SMART (Bruker 2003)'
_computing_data_reduction        'SAINT+ (Bruker 2003)'
_computing_molecular_graphics    'Diamond Version 2.1c'
_computing_publication_material  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 1024*1024
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2830
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.8314(6)
_exptl_crystal_description       brick
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1179
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0284
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                1179
_reflns_number_total             1179
_reflns_threshold_expression     I>-15\s(I)
_cod_data_source_file            bm5009.cif
_cod_data_source_block           Li3V6O13
_cod_database_code               2102556