X-ray diffraction study for one-dimensional ionic conductors K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~ (<i>x</i> ≃0.14, <i>y</i> ≃0.10, 0.23, 0.39)
Michiue, Yuichi; Yoshikado, Shinzo; Acta Crystallographica Section B 61 (2005) 608–615; doi:10.1107/S0108768105031034

data_2100334
_publ_section_title
;
 X-ray diffraction study for one-dimensional ionic conductors
 K~<i>x~</i>(Ga~1{-~<i>y</i>}Al~y~)~2+<i>x~</i>Ti~2{-~<i>x</i>}O~7~
 (<i>x</i> \\simeq 0.14, <i>y</i> \\simeq 0.10, 0.23, 0.39)
;
_journal_coeditor_code           LC5028
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              608
_journal_page_last               615
_journal_paper_doi               10.1107/S0108768105031034
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Al0.84 Ga1.3 K0.157 O7 Ti1.86'
_chemical_formula_weight         320.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0088(12)
_cell_length_b                   18.0088(12)
_cell_length_c                   2.9759(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      37
_cell_measurement_theta_min      30
_cell_volume                     965.1(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.1960
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5056
_diffrn_reflns_theta_full        50.15
_diffrn_reflns_theta_max         50.15
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <3.9
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.448
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.408(2)
_exptl_crystal_description       prism
_exptl_crystal_F_000             1209
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.28
_refine_diff_density_min         -1.99
_refine_ls_extinction_coef       0.059(2)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2709
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1749
_reflns_number_total             2709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lc5028.cif
_cod_data_source_block           sample-III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Al0.84 Ga1.30 K0.157 O7 Ti1.86'
_cod_database_code               2100334