Transformation of rutile to TiO2-II in a high pressure hydrothermal environment
Spektor, Kristina; Tran, Dung Trung; Leinenweber, Kurt; Häussermann, Ulrich; Journal of Solid State Chemistry 206 (2013) 209–216; doi:10.1016/j.jssc.2013.08.018

data_1562532
_publ_section_title
;
 Transformation of rutile to TiO2-II in a high pressure hydrothermal
 environment
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              209
_journal_page_last               216
_journal_paper_doi               10.1016/j.jssc.2013.08.018
_journal_volume                  206
_journal_year                    2013
_chemical_formula_moiety         'O2 Ti'
_chemical_formula_structural     'Ti O2'
_chemical_formula_sum            'O2 Ti'
_chemical_formula_weight         79.88
_chemical_name_systematic
; 
'Titanium Dioxide - II'
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.53370(2)
_cell_length_b                   5.49959(3)
_cell_length_c                   4.90370(2)
_cell_measurement_temperature    293
_cell_volume                     122.2664(10)
_computing_data_collection       'X'Pert Data Collector'
_computing_molecular_graphics    Diamond
_computing_publication_material  'FULLPROF, PLATON'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'EVA Database'
_diffrn_ambient_temperature      293
_diffrn_detector                 PIXCEL
_diffrn_measurement_device_type  'PANalytical X'Pert Pro Alpha-1'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a 1'
_diffrn_radiation_wavelength     1.540590
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    4.341
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013000
_pd_meas_2theta_range_max        109.99200
_pd_meas_2theta_range_min        5.00400
_pd_meas_number_of_points        8077
_pd_meas_scan_method             cont
_pd_prep_pressure                6000000
_pd_prep_temperature             650
_pd_proc_2theta_range_inc        0.013000
_pd_proc_2theta_range_max        109.9491
_pd_proc_2theta_range_min        4.9611
_pd_proc_info_excluded_regions   '0.00 - 20.00 2Theta'
_pd_proc_ls_background_function  "'Linear interpolation between 89 points'"
_pd_proc_ls_pref_orient_corr     ' no'
_pd_proc_ls_profile_function
; 7
 (Thompson-Cox-Hastings pseudo-Voigt function convoluted with 
 axial divergence asymmetry function: J. Appl. Cryst. 
 (1994). 27, 892)
;
_pd_proc_ls_prof_R_factor        3.4145
_pd_proc_ls_prof_wR_expected     3.9614
_pd_proc_ls_prof_wR_factor       4.6378
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_refine_ls_number_parameters     19
_refine_ls_number_reflns         156
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.7199
_cod_data_source_file            JSSC-2013-206-209.cif
_cod_data_source_block           tio2ii
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        122.2664(11)
_cod_original_formula_sum        'O2 Ti1'
_cod_database_code               1562532
_pd_proc_ls_prof_cr_factor       8.7396
_pd_proc_ls_prof_cwr_factor      8.1932
_pd_proc_ls_prof_cwr_expected    6.9983
_pd_proc_ls_prof_chi2            1.3706
_pd_proc_ls_prof_echi2           1.4928