Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)
Graetsch, Heribert A.; Pandey, Chandra Shehkar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 743–749; doi:10.1107/S2052520614011676

data_2310762
_publ_section_title
;
 Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6
 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31)
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DK5023
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              743
_journal_page_last               749
_journal_paper_doi               10.1107/S2052520614011676
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Ba0.761 Ca0.239 Nb2 O6'
_chemical_formula_weight         395.9
_space_group_IT_number           35
_space_group_ssg_name            X2mm(00\g)000
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2 (1/2*z,x,y)'
_symmetry_space_group_name_H-M   'C m m 2 (2*c,a,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   7.9429(3)
_cell_length_b                   17.6240(5)
_cell_length_c                   17.6229(6)
_cell_measurement_reflns_used    10368
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.91
_cell_modulation_dimension       1
_cell_volume                     2466.95(14)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.2495
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20132
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         31.74
_diffrn_reflns_theta_min         2.99
_diffrn_source_current           30
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.754
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.328
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3553
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details
'  1605 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       271(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_number_constraints    45
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0445
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                2633
_reflns_number_total             3449
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5023sup1.cif
_cod_data_source_block           cbn24ort
_cod_database_code               2310762