#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101867.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_2101867
loop_
_publ_author_name
'Edström, Kristina'
'Gustafsson Torbjörn'
'Thomas, John, O.'
_publ_section_title
;
 Li⁺/Na⁺ β-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                   5.5929(6)
_cell_length_b                   5.5929(6)
_cell_length_c                   22.652(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      35
_cell_volume                     613.64(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       θ/2θ
_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       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            2697
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  .9050
_exptl_absorpt_correction_T_min  .8170
_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         .923
_refine_diff_density_min         -.560
_refine_ls_extinction_coef       981
_refine_ls_extinction_method
'Isotropic extinction (Becker & Coppens, 1975)'
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2697
_refine_ls_R_factor_all          .000
_refine_ls_R_factor_obs          .0333
_refine_ls_shift/esd_max         .100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(F²)+ (0.0200F²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .000
_refine_ls_wR_factor_obs         .0790
_reflns_number_observed          2423
_reflns_number_total             1406
_reflns_observed_criterion       'Inet >  1.0\s(Inet)'
_cod_data_source_file            ab0365.cif
_cod_data_source_block           X298
_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 (80
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 (8 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 (80
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 (8 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        613.63(8)
_cod_original_formula_sum        'Li0.75 Na0.47 Al11 O17.11 '
_cod_database_code               2101867
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x-y,x,1/2+z
-x+y,-x,1/2-z
-y,x-y,z
y,-x+y,-z
-x,-y,1/2+z
x,y,1/2-z
-x+y,-x,z
x-y,x,-z
y,-x+y,1/2+z
-y,x-y,1/2-z
-x+y,y,z
x-y,-y,-z
y,x,1/2+z
-y,-x,1/2-z
x,x-y,z
-x,-x+y,-z
x-y,-y,1/2+z
-x+y,y,1/2-z
-y,-x,z
y,x,-z
-x,-x+y,1/2+z
x,x-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Al1 .00516(4) .00459(5) .00650(5) .00180(3) -.000106(17) -.000046(6) Al
Al2 .00391(4) .00391(4) .00465(8) .00195(2) .0000 .0000 Al
Al3 .00895(5) .00895(5) .00460(8) .00446(3) .0000 .0000 Al
Al4 .00454(6) .00454(6) .00424(10) .00227(3) .0000 .0000 Al
O1 .00635(6) .00437(7) .00585(8) .00217(4) -.00012(3) -.000055(13) O
O2 .00546(8) .00546(8) .01102(13) .00226(4) .0003 -.0001 O
O3 .00588(8) .00588(8) .00499(13) .00294(4) .0000 .0000 O
O4 .00479(8) .00479(8) .00595(18) .00239(4) .0000 .0000 O
O5 .063(2) .063(2) .0039(5) .0179(17) .0000 .0000 O
Al5 .00516(4) .00459(4) .00650(5) .00180(2) -.000106(17) -.000046(6) Al
Li2 .020(3) .020(3) .001(3) .0099(17) .0000 .0000 Li+
Na3 .108(3) .108(3) .0278(17) .076(4) .0000 .0000 Na+
Li1 .051(7) .051(7) .012(2) .022(4) .0000 .0000 Li+
Na1 .051(7) .051(7) .012(2) .022(4) .0000 .0000 Na+
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Al1 -.167959(11) -.33592(2) .105473(9) .00570(5) Uani Al
Al2 .3333 .6667 .024607(13) .00416(6) Uani Al
Al3 .3333 .6667 .175609(13) .00750(7) Uani Al
Al4 .0000 .0000 .0000 .00444(8) Uani Al
O1 .15713(2) .31426(5) .049761(12) .00575(8) Uani O
O2 .50294(3) -.50294(3) .146040(13) .00752(10) Uani O
O3 .6667 .3333 .05525(2) .00559(11) Uani O
O4 .0000 .0000 .141512(19) .00518(13) Uani O
O5 .3051(8) .6949(8) .2500 .049(2) Uani O
Al5 -.1595(4) -.3190(9) .1764(2) .00570(5) Uani Al
Li2 .6667 .3333 .2043(7) .014(4) Uani Li+
Na3 .9093(6) .0907(6) .2500 .072(4) Uani Na+
Li1 .6994(15) .3006(15) .2500 .040(6) Uani Li+
Na1 .6994(15) .3006(15) .2500 .040(6) Uani Na+
O6 .8333 .1667 .2500 .0253 Uiso O
Li4 .6667 .3333 .2271 .0443 Uiso Li+
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li+ .000 .000 'International Tables Vol. IV Table 2.2B'
Na+ .030 .025 'International Tables Vol. IV Table 2.2B'
Al .056 .052 'International Tables Vol. IV Table 2.2B'
O .008 .006 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 -6
0 0 -14
0 -2 8
0 2 -5
2 -2 -1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 O1 2.0200(2) yes
Al1 O1 2.0200(2) yes
Al1 O2 1.8400(2) yes
Al1 O2 1.8400(2) yes
Al1 O3 1.9648(3) yes
Al1 O4 1.8204(2) yes
Al1 Al5 1.609(5) yes
Al2 O1 1.7995(3) yes
Al2 O1 1.7995(3) yes
Al2 O1 1.7995(3) yes
Al2 O3 1.8089(5) yes
Al3 O2 1.7743(2) yes
Al3 O2 1.7743(2) yes
Al3 O2 1.7743(2) yes
Al3 O5 1.7072(7) yes
Al3 O5 1.7072(7) yes
Al3 O5 1.7072(7) yes
Al4 O1 1.8941(2) yes
Al4 O1 1.8941(2) yes
Al4 O1 1.8941(2) yes
Al4 O1 1.8941(2) yes
Al4 O1 1.8941(2) yes
Al4 O1 1.8941(2) yes
Al5 O2 1.776(3) yes
Al5 O2 1.7758(19) yes
Al5 O4 1.736(3) yes
Al5 O6 1.668(5) yes
Li2 O2 2.064(10) yes
Li2 O2 2.064(10) yes
Li2 O2 2.064(10) yes
Li2 Na3 2.568(7) yes
Li2 Na3 2.568(7) yes
Li2 Na3 2.568(7) yes
Li2 Li1 1.082(15) yes
Li2 Li1 1.082(15) yes
Li2 Li1 1.082(15) yes
Li2 O6 1.918(9) yes
Li2 O6 1.918(9) yes
Li2 O6 1.918(9) yes
Na3 O4 2.6097(10) yes
Na3 O4 2.6097(10) yes
Na3 O5 2.973(5) yes
Na3 O5 2.973(5) yes
Na3 O5 2.629(5) yes
Na3 O5 2.629(5) yes
Na3 O6 .736(3) yes
Na3 O6 2.190(3) yes
Na3 O6 2.190(3) yes
Li1 O2 2.767(4) yes
Li1 O2 2.767(4) yes
Li1 O2 2.767(4) yes
Li1 O2 2.767(4) yes
Li1 O5 2.978(8) no
Li1 O5 2.978(8) no
Li1 O5 2.934(8) yes
Li1 O5 2.934(8) yes
Li1 Na3 2.033(8) no
Li1 Na3 2.524(8) yes
Li1 Na3 2.524(8) yes
Li1 O6 1.297(7) yes
Li1 O6 1.794(7) yes
Li1 O6 1.794(7) yes
Na1 O2 2.767(4) yes
Na1 O2 2.767(4) yes
Na1 O2 2.767(4) yes
Na1 O2 2.767(4) yes
Na1 O5 2.978(8) yes
Na1 O5 2.978(8) yes
Na1 O5 2.934(8) yes
Na1 O5 2.934(8) yes
Na1 O6 1.297(7) yes
Na1 O6 1.794(7) yes
Na1 O6 1.794(7) yes
Li4 O2 2.4268(2) yes
Li4 O2 2.4268(2) yes
Li4 O2 2.4268(2) yes
Li4 Li2 .517(16) yes
Li4 Li2 1.553(16) no
Li4 Na3 2.407(3) yes
Li4 Na3 2.407(3) yes
Li4 Na3 2.407(3) yes
Li4 Li1 .608(4) yes
Li4 Li1 .608(4) yes
Li4 Li1 .608(4) yes
Li4 O6 1.70 no
Li4 O6 1.70 no
Li4 O6 1.70 no
Li4 Li4 1.04 no
