A ferroelectric barium titanate, BaTi~2~O~5~
Kimura, Teiichi; Goto, Takashi; Yamane, Hisanori; Iwata, Hiroaki; Kajiwara, Takashi; Akashi, Takaya; Acta Crystallographica Section C 59 (2003) i128–i130; doi:10.1107/S0108270103021395

data_2013673
_publ_section_title
;
 A ferroelectric barium titanate, BaTi~2~O~5~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i128
_journal_page_last               i130
_journal_paper_doi               10.1107/S0108270103021395
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ba1 Ti2 O5'
_chemical_formula_moiety         'Ba1 Ti2 O5'
_chemical_formula_sum            'Ba O5 Ti2'
_chemical_formula_weight         313.14
_chemical_name_common            'barium titanate oxide'
_chemical_name_systematic
;
monobarium dititanium pentaoxide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.899(3)
_cell_length_b                   3.9350(6)
_cell_length_c                   9.4105(15)
_cell_measurement_reflns_used    818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.017
_cell_measurement_theta_min      2.230
_cell_volume                     609.48(17)
_computing_cell_refinement       'SMART and SAINT'
_computing_data_collection       'SMART and SAINT (Bruker, 1999)'
_computing_data_reduction        'XPREP (Bruker, 1997)'
_computing_molecular_graphics
'ATOMS (Dowty, 1999) and CrystalMaker (Palmer, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    ??
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD? area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2619
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    13.322
_exptl_absorpt_correction_T_max  0.34725
_exptl_absorpt_correction_T_min  0.18853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face indexed (XPREP; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.119
_exptl_crystal_density_meas      5.09
_exptl_crystal_density_method    'Archimedian method'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.760
_refine_diff_density_min         -3.052
_refine_ls_abs_structure_details
;
 Flack (1983)
;
_refine_ls_abs_structure_Flack   0.30(8)
_refine_ls_extinction_coef       0.0254(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                1557
_reflns_number_total             1636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1654.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'Ba1 O5 Ti2'
_cod_database_code               2013673
_cod_database_fobs_code          2013673