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_2103775
_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_moiety         'Li1 V6 O13 '
_chemical_formula_sum            'Li O13 V6'
_chemical_formula_weight         520.59
_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                90.0
_cell_angle_beta                 110.656(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.955(10)
_cell_length_b                   3.686(2)
_cell_length_c                   11.850(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.00
_cell_measurement_theta_min      17.50
_cell_volume                     897.3(8)
_computing_data_reduction        STOEDATR
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  DISTAN
_computing_structure_refinement  DUPALS
_computing_structure_solution    MULTAN80
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE 4-circle'
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0328
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10855
_diffrn_reflns_theta_max         52.00
_diffrn_reflns_theta_min         .00
_diffrn_standards_decay_%        11.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    6.07
_exptl_absorpt_correction_T_max  .5855
_exptl_absorpt_correction_T_min  .3780
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absstoe, Lundgren (1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             977.00
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.675
_refine_ls_extinction_coef
;
(anisotropic), .7502E-07, .6778E-07, .1111E-07
.6345E-07, -.2642E-07, -.2650E-07
;
_refine_ls_extinction_method
'Becker & Coppens (1974), anisotropic type II'
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_goodness_of_fit_ref   2.34
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         5464
_refine_ls_R_factor_all          .0269
_refine_ls_R_factor_gt           .0269
_refine_ls_shift/su_max          .0021
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(F)+.0150F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0573
_refine_ls_wR_factor_ref         .0573
_reflns_number_gt                10855
_reflns_number_total             5464
_reflns_threshold_expression     'Inet >-15.0\s(Inet)'
_cod_data_source_file            os0075.cif
_cod_data_source_block           LiV6O13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (41
time).

'_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 (174
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 (163 times).

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 20 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (41
time).

'_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 (174
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 (163 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Li1 O13 V6  '
_cod_database_code               2103775
_cod_database_fobs_code          2103775