Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.
Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 498–506; doi:10.1107/S2052520617004711

data_2311708
_publ_section_title
;
 Crystallographic and optical study of
 LiNb<sub>1&#x2005;-&#x2005;x</sub>Ta<sub>x</sub>O<sub>3</sub>.
;
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              498
_journal_page_last               506
_journal_paper_doi               10.1107/S2052520617004711
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'Li Nb0.36 O3 Ta0.64'
_chemical_formula_sum            'Li Nb0.36 O3 Ta0.64'
_chemical_formula_weight         204.20
_chemical_name_common            'lithium niobate tantalate'
_chemical_name_systematic        'lithium niobate tantalate'
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.1490(10)
_cell_length_b                   5.1490(10)
_cell_length_c                   13.786(5)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      37.1990
_cell_measurement_theta_min      4.7720
_cell_volume                     316.53(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4354
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.420
_diffrn_reflns_theta_min         5.446
_exptl_absorpt_coefficient_mu    35.050
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    6.427
_exptl_crystal_description       block
_exptl_crystal_F_000             531
_exptl_crystal_size_max          0.1788
_exptl_crystal_size_mid          0.1411
_exptl_crystal_size_min          0.1303
_refine_diff_density_max         0.777
_refine_diff_density_min         -3.344
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(12)
_refine_ls_extinction_coef       0.0243(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                355
_reflns_number_total             372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5094sup1.cif
_cod_data_source_block           LNT64
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'Other' was changed
to 'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        316.53(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2311708
_shelx_hkl_checksum              20412
_shelx_res_checksum              89539