Synchrotron X-ray Studies of LiNbO~3~ and LiTaO~3~
Hsu, R.; Maslen, E. N.; du Boulay, D.; Ishizawa, N.; Acta Crystallographica Section B 53 (1997) 420–428; doi:10.1107/S010876819600777X

data_2101846
_publ_section_title
;
 Synchrotron X-ray Studies of LiNbO~3~ and LiTaO~3~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              420
_journal_page_last               428
_journal_paper_doi               10.1107/S010876819600777X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     LiTaO~3~
_chemical_formula_sum            'Li O3 Ta'
_chemical_formula_weight         235.9
_chemical_melting_point          1923
_chemical_name_systematic        lithium_tantalate
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                120.000(13)
_cell_formula_units_Z            6
_cell_length_a                   5.154(3)
_cell_length_b                   5.154(3)
_cell_length_c                   13.783(3)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.288
_cell_measurement_theta_min      41.283
_cell_volume                     317.1(3)
_computing_data_reduction        xtal_DIFDAT_SORTRF_ABSORB_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Tsukuba
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         20keV_synchrotron
_diffrn_radiation_type           xray_wiggler
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  .0598
_diffrn_reflns_av_sigmaI/netI    .0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4622
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         0.50
_diffrn_standards_decay_%        16
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    50.03
_exptl_absorpt_correction_T_max  0.3676
_exptl_absorpt_correction_T_min  0.1560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Alcock_analytical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    7.412
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.0470(3)
_exptl_crystal_size_mid          0.0360(3)
_exptl_crystal_size_min          0.0228(3)
_refine_diff_density_max         3.35
_refine_diff_density_min         -5.946
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       582E1(18)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.372
_refine_ls_goodness_of_fit_obs   1.372
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .016
_refine_ls_R_factor_obs          .016
_refine_ls_shift/esd_max         .00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .022
_refine_ls_wR_factor_obs         .022
_reflns_number_observed          773
_reflns_number_total             773
_reflns_observed_criterion       refl_observed_if_F____>_.0001_sigma(F___)
_cod_data_source_file            as0700.cif
_cod_data_source_block           LiTaO3
_cod_original_cell_volume        317.1(4)
_cod_original_sg_symbol_Hall     R_3_-2"c
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Li Ta O3'
_cod_database_code               2101846