#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4512563
loop_
_publ_author_name
'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'
_publ_section_title
;
 Structural Phase Transition between γ-Ti3O5and δ-Ti3O5by Breaking of a
 One-Dimensionally Conducting Pathway
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              653
_journal_paper_doi               10.1021/cg5013439
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'O5 Ti3'
_chemical_formula_weight         223.598
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 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                 109.8633(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9695(7)
_cell_length_b                   5.0739(3)
_cell_length_c                   7.1817(5)
_cell_measurement_temperature    300
_cell_volume                     341.67(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      300
_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    57.6159
_exptl_crystal_density_diffrn    4.3464
_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                   gamma
_pd_prep_cool_rate               1
_pd_prep_temperature             300
_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        0.05747
_pd_proc_ls_prof_wR_expected     0.05297
_pd_proc_ls_prof_wR_factor       0.07563
_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   1.4279
_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          0.01547
_refine_ls_R_Fsqd_factor         0.01545
_refine_ls_R_I_factor            0.03527
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5013439_si_001.cif
_cod_data_source_block           phase_1
_cod_depositor_comments
'Adding full bibliography for 4512562--4512563.cif.'
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               4512563
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y,-z+1/2
4 x,-y,z+1/2
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,-z+1/2
7 -x+1/2,y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Ti1 0.37140(11) 0.4874(2) 0.0900(2) 1 8 f Uiso 0.00666 Ti
Ti2 0.000000 0.500000 0.000000 1 4 a Uiso 0.00543 Ti
O1 0.1890(5) 0.3354(4) 0.0348(7) 1 8 f Uiso 0.00624 O
O2 0.0810(3) 0.8435(4) 0.1377(6) 1 8 f Uiso 0.0054 O
O3 0.000000 0.3123(6) 0.250000 1 4 e Uiso 0.00562 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2191 1.8069 'International Tables for Crystallography, Vol. C'
O O 0.0492 0.0322 'International Tables for Crystallography, Vol. C'
loop_
_audit_conform.dict_name
_audit_conform.dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
'Cu K\a~1~' 1.540593 0.666667
'Cu K\a~2~' 1.544427 0.333333
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ti1 O1 98.40(17) 1_555 7_555
O1 Ti1 O2 105.48(15) 1_555 6_565
O1 Ti1 O2 99.15(17) 1_555 7_545
O1 Ti1 O2 176.93(19) 1_555 8_565
O1 Ti1 O3 100.79(15) 1_555 6_555
O1 Ti1 O2 89.70(18) 7_555 6_565
O1 Ti1 O2 94.36(18) 7_555 7_545
O1 Ti1 O2 81.24(15) 7_555 8_565
O1 Ti1 O3 160.67(13) 7_555 6_555
O2 Ti1 O2 154.17(11) 6_565 7_545
O2 Ti1 O2 77.58(13) 6_565 8_565
O2 Ti1 O3 83.00(13) 6_565 6_555
O2 Ti1 O2 77.86(13) 7_545 8_565
O2 Ti1 O3 84.89(13) 7_545 6_555
O2 Ti1 O3 79.72(11) 8_565 6_555
O1 Ti2 O1 180.00(15) 1_555 2_565
O1 Ti2 O2 95.50(13) 1_555 1_555
O1 Ti2 O3 88.66(11) 1_555 1_555
O2 Ti2 O2 180.00(9) 1_555 2_565
O2 Ti2 O3 95.24(11) 1_555 1_555
O3 Ti2 O3 180.0000(0) 1_555 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.990(3) 7_545
Ti1 O1 1.889(5) 1_555
Ti1 O1 1.979(4) 7_555
Ti1 O2 2.038(5) 6_565
Ti1 O3 2.068(3) 6_555
Ti1 O2 2.176(3) 8_565
Ti2 O1 1.998(5) 2_565
Ti2 O2 2.031(3) 1_555
Ti2 O3 2.0324(15) 1_555
