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_2311706
_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 Nb0.47 O3 Ta0.53'
_chemical_formula_sum            'Li Nb0.47 O3 Ta0.53'
_chemical_formula_weight         194.51
_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)
dddd
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L.,
 De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.
 (2007). J. Appl. Cryst. 40, 609-613.
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                   5.1470(10)
_cell_length_b                   5.1470(10)
_cell_length_c                   13.834(5)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0980
_cell_measurement_theta_min      5.4320
_cell_volume                     317.39(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_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  0.0332
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.587
_diffrn_reflns_theta_min         5.442
_exptl_absorpt_coefficient_mu    29.867
_exptl_absorpt_correction_T_max  0.183
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
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    6.106
_exptl_crystal_description       cube
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.951
_refine_ls_abs_structure_details
;
 Flack x determined using 116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.150(12)
_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   1.158
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                255
_reflns_number_total             255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5094sup1.cif
_cod_data_source_block           LNT53
_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        317.39(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2311706
_shelx_hkl_checksum              26146
_shelx_res_checksum              24624