Li^+^/Na^+^ β-Alumina: A Combined Single-Crystal Neutron and X-ray Diffraction Study
Edström, Kristina; Gustafsson Torbjörn; Thomas, John, O.; Acta Crystallographica Section B 53 (1997) 631–638; doi:10.1107/S0108768197006629

data_2101866
_publ_section_title
;
 Li^+^/Na^+^ \b-Alumina: A Combined Single-Crystal Neutron and X-ray
 Diffraction Study
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              631
_journal_page_last               638
_journal_paper_doi               10.1107/S0108768197006629
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Li0.75 Na0.47 Al11 O17.11 '
_chemical_formula_sum            'Al11 Li0.75 Na0.47 O17.11'
_chemical_formula_weight         587.18
_chemical_name_systematic        ?
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   5.5900(6)
_cell_length_b                   5.5900(6)
_cell_length_c                   22.656(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    30
_cell_measurement_theta_max      40
_cell_measurement_theta_min      35
_cell_volume                     613.11(12)
_computing_data_reduction        STOEDATR
_computing_molecular_graphics    MOVIEMOL
_computing_publication_material  DISTAN
_computing_structure_refinement  DUPALS
_diffrn_ambient_temperature      298
_diffrn_measurement_device       HUBER-STOE-ARACOR
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            2685
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_time  180
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  .9050
_exptl_absorpt_correction_T_min  .8130
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    3.177
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             572.16
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.103
_refine_diff_density_min         -.890
_refine_ls_extinction_coef       '1086, 41410'
_refine_ls_extinction_method     'General isotropic (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_obs   2.25
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2685
_refine_ls_R_factor_all          .000
_refine_ls_R_factor_obs          .0363
_refine_ls_shift/esd_max         .100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) + (0.0200F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .000
_refine_ls_wR_factor_obs         .0801
_reflns_number_observed          2480
_reflns_number_total             1416
_reflns_observed_criterion       'Inet >  1.0\s(Inet)'
_cod_data_source_file            ab0365.cif
_cod_data_source_block           X30
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 (61
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 (4 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 14 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 'Hexagonal' changed to 'hexagonal'
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 (61
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 (4 times).

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 '1/[\s^2^(F^2^) +
(0.0200F^2^)^2^]' 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^2^) + (0.0200F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        613.11(8)
_cod_original_formula_sum        'Li0.75 Na0.47 Al11 O17.11 '
_cod_database_code               2101866