#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009724
loop_
_publ_author_name
'Ukei, K.'
'Suzuki, H.'
'Shishido, T.'
'Fukuda, T.'
_publ_section_title
;
 Li~3~NbO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              655
_journal_page_last               656
_journal_paper_doi               10.1107/S010827019300890X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Li3 Nb O4'
_chemical_formula_weight         177.73
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_type_scat_source           ' IntTabIV and Tokonami (1965) for O atoms'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.412(2)
_cell_length_b                   8.412(2)
_cell_length_c                   8.412(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      30.4
_cell_volume                     595.2(2)
_diffrn_measurement_device       'Rigaku AFC-6A'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4608
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        <=1.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.69
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.967
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.3
_refine_diff_density_min         -1.2
_refine_ls_extinction_coef       1.86E-4(4)
_refine_ls_extinction_method     'Zachariasen (1965)'
_refine_ls_goodness_of_fit_obs   9.85
_refine_ls_number_parameters     17
_refine_ls_number_reflns         2283
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.44
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F~o~|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2283
_reflns_number_total             4134
_reflns_observed_criterion       |F~o~|>=3\s(|F~o~|)
_cod_data_source_file            oh1036.cif
_cod_data_source_block           oh1036a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

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

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(|F~o~|)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(|F~o~|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        595.2(4)
_cod_original_formula_sum        'Li3 Nb1 O4'
_cod_database_code               2009724
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb .14028(3) .14028(3) .14028(3) .0074
O(1) -.1090(4) -.1090(4) -.1090(4) .0084
O(2) .1247(3) .1247(3) .3601(3) .0112
Li .3782(5) .3782(5) .1046(6) .0170(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Nb O(1) 25 . 26 75.00(10) yes
O(1) Nb O(2) 25 . 28 164.20(10) yes
O(2) Nb O(2) . . 28 97.80(10) yes
O(2) Li O(2) 28 . 33 93.8(2) yes
O(2) Li O(2) 28 . 31 92.7(2) yes
O(2) Li O(1) 33 . 30 177.3(2) yes
O(2) Li O(1) 31 . 30 79.3(2) yes
Nb O(1) Nb . 25 27 103.2(2) yes
O(1) Nb O(2) 25 . . 92.60(10) yes
O(1) Nb O(2) 25 . 29 92.60(10) yes
O(2) Li O(2) 28 . 29 81.5(2) yes
O(2) Li O(1) 28 . 30 88.2(2) yes
O(2) Li O(2) 28 . 32 166.5(3) yes
O(2) Li O(2) 33 . 31 98.8(2) yes
O(2) Li O(2) 31 . 32 90.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb Nb 27 3.3381(7) yes
Nb O(1) 25 2.130(4) yes
Nb O(1) 27 2.130(4) yes
Nb O(2) 28 1.858(3) yes
Li O(2) 28 2.145(5) yes
Li O(2) 33 2.057(6) yes
Li O(2) 32 2.095(5) yes
O(1) O(1) 27 2.593(5) yes
Nb Li . 2.846(4) yes
Nb O(1) 27 2.130(4) yes
Nb O(2) . 1.858(3) yes
Nb O(2) 29 1.858(3) yes
Li O(2) 29 2.145(5) yes
Li O(1) 30 2.414(7) yes
Li O(2) 32 2.095(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139036398
