Superlattice formation in the lithiated vanadium oxide phases Li~0.67~V~6~O~13~ and LiV~6~O~13~
Björk, Helen; Lidin, Sven; Gustafsson, Torbjörn; Thomas, John O.; Acta Crystallographica Section B 57 (2001) 759–765; doi:10.1107/S0108768101014264

data_2103776
_publ_section_title
;
 Superlattice formation in the lithiated vanadium oxide phases
 Li~0.67~V~6~O~13~ and LiV~6~O~13~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              759
_journal_page_last               765
_journal_paper_doi               10.1107/S0108768101014264
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Li0.67 O13 V6'
_chemical_formula_weight         518.29
_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                 105.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   21.848(2)
_cell_length_b                   3.6904(3)
_cell_length_c                   17.245(2)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.45
_cell_volume                     1343.0(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0563
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3403
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.09
_exptl_absorpt_correction_T_max  .4440
_exptl_absorpt_correction_T_min  .2695
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Jana'98 (Petricek & Dusek, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.861
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .78
_refine_diff_density_min         -.98
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.78
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1197
_refine_ls_R_factor_all          .0373
_refine_ls_R_factor_gt           .0356
_refine_ls_shift/su_max          .0008
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+(0.01I)^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0838
_reflns_number_observed          1150
_reflns_number_total             1197
_reflns_threshold_expression     'Inet >-15.0\s(Inet)'
_cod_data_source_file            os0075.cif
_cod_data_source_block           Li067V6O13
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (608 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (104
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (608 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'Li0.67 V6 O13'
_cod_database_code               2103776