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_2102557
_publ_section_title
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 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_moiety         'Li3.25 V6 O13'
_chemical_formula_sum            'Li3.25 O13 V6'
_chemical_formula_weight         536.2
_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                 100.592(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7236(6)
_cell_length_b                   3.9155(2)
_cell_length_c                   10.1521(5)
_cell_measurement_reflns_used    594
_cell_measurement_temperature    295
_cell_measurement_theta_max      63.780
_cell_measurement_theta_min      9.189
_cell_volume                     458.08(4)
_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 512*512
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.872
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5374
_diffrn_reflns_theta_full        47.47
_diffrn_reflns_theta_max         50.62
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    10.350
_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    3.8860(3)
_exptl_crystal_description       Shard
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.24
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_refine_ls_number_reflns         1365
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0003
_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          0.0480
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                1365
_reflns_number_total             1372
_reflns_threshold_expression     I>-15\s(I)
_cod_data_source_file            bm5009.cif
_cod_data_source_block           Li3+dV6O13
_cod_database_code               2102557