Structural Phase Transition between γ-Ti3O5and δ-Ti3O5by Breaking of a One-Dimensionally Conducting Pathway
Tanaka, Kenji; Nasu, Tomomichi; Miyamoto, Yasuto; Ozaki, Noriaki; Tanaka, Shu; Nagata, Toshiaki; Hakoe, Fumiyoshi; Yoshikiyo, Marie; Nakagawa, Kosuke; Umeta, Yoshikazu; Imoto, Kenta; Tokoro, Hiroko; Namai, Asuka; Ohkoshi, Shin-ichi; Crystal Growth & Design 15 (2015) 653–; doi:10.1021/cg5013439

data_4512562
_publ_section_title
;
 Structural Phase Transition between \g-Ti3O5and \d-Ti3O5by Breaking of a
 One-Dimensionally Conducting Pathway
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              653
_journal_paper_doi               10.1021/cg5013439
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'O10 Ti6'
_chemical_formula_weight         447.196
_chemical_name_systematic        ' ?'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_audit_creation_date             2014-05-12
_audit_creation_method
' from .lst and *.dst using lst2cif (Dilanian and Izumi, 2011)'
_cell_angle_alpha                90
_cell_angle_beta                 109.3324(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9651(7)
_cell_length_b                   5.0604(4)
_cell_length_c                   7.2114(5)
_cell_measurement_temperature    150
_cell_volume                     343.15(4)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'D/tex Ultra'
_diffrn_measurement_device_type  'Ultima IV'
_diffrn_radiation_monochromator  none
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    57.3833
_exptl_crystal_density_diffrn    4.3290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424.00
_pd_block_id                     2014-05-21_phase_1
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        130.0000
_pd_meas_2theta_range_min        5.0000
_pd_meas_number_of_points        12501
_pd_meas_scan_method             cont
_pd_phase_name                   delta
_pd_prep_cool_rate               1
_pd_prep_temperature             150
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        130.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.05328
_pd_proc_ls_prof_wR_expected     0.05240
_pd_proc_ls_prof_wR_factor       0.07142
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.3629
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01480
_refine_ls_R_Fsqd_factor         0.01487
_refine_ls_R_I_factor            0.02483
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5013439_si_002.cif
_cod_data_source_block           phase_1
_cod_depositor_comments
'Adding full bibliography for 4512562--4512563.cif.'
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_database_code               4512562