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| #------------------------------------------------------------------------------ | |
| #$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $ | |
| #$Revision: 180391 $ | |
| #$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206075.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_7206075 | |
| loop_ | |
| _publ_author_name | |
| 'Rezaee, Masih' | |
| 'Mousavi Khoie, Seyyed Mohammad' | |
| 'Liu, Kun Hua' | |
| _publ_section_title | |
| ; | |
| The role of brookite in mechanical activation of anatase-to-rutile | |
| transformation of nanocrystalline TiO2: An XRD and Raman spectroscopy | |
| investigation | |
| ; | |
| _journal_issue 16 | |
| _journal_name_full CrystEngComm | |
| _journal_page_first 5055 | |
| _journal_paper_doi 10.1039/c1ce05185g | |
| _journal_volume 13 | |
| _journal_year 2011 | |
| _chemical_formula_structural 'Ti O2' | |
| _chemical_formula_sum 'O2 Ti' | |
| _chemical_name_mineral Anatase | |
| _chemical_name_systematic 'Titanium oxide' | |
| _space_group_IT_number 141 | |
| _symmetry_cell_setting tetragonal | |
| _symmetry_Int_Tables_number 141 | |
| _symmetry_space_group_name_Hall 'I 4bw 2bw -1bw' | |
| _symmetry_space_group_name_H-M 'I 41/a m d :1' | |
| _audit_update_record | |
| ; | |
| 2011-02-06 # Formatted by publCIF | |
| ; | |
| _cell_angle_alpha 90 | |
| _cell_angle_beta 90 | |
| _cell_angle_gamma 90 | |
| _cell_formula_units_Z 4 | |
| _cell_length_a 3.7850 | |
| _cell_length_b 3.7850 | |
| _cell_length_c 9.5196 | |
| _cell_measurement_temperature 298 | |
| _cell_volume 136.380 | |
| _computing_cell_refinement MAUD | |
| _computing_data_collection X'Pert | |
| _computing_data_reduction MAUD | |
| _computing_publication_material publCIF | |
| _computing_structure_refinement MAUD | |
| _computing_structure_solution MAUD | |
| _diffrn_measurement_device_type 'GBC MMA X-ray diffractometer' | |
| _diffrn_radiation_source 'Cu K\a' | |
| _diffrn_radiation_type 'Cu K\a' | |
| _diffrn_radiation_wavelength 1.541874 | |
| _diffrn_reflns_theta_max 50 | |
| _cod_data_source_file 400a_anatase_.txt | |
| _cod_data_source_block 11A | |
| _cod_original_sg_symbol_H-M 'I 41/a m d S' | |
| _cod_database_code 7206075 | |
| loop_ | |
| _symmetry_equiv_pos_as_xyz | |
| x,y,z | |
| -x,-y,z | |
| x,1/2+y,1/4-z | |
| -x,1/2-y,1/4-z | |
| -x,y,z | |
| x,-y,z | |
| -x,1/2+y,1/4-z | |
| x,1/2-y,1/4-z | |
| y,x,-z | |
| -y,-x,-z | |
| y,1/2+x,1/4+z | |
| -y,1/2-x,1/4+z | |
| -y,x,-z | |
| y,-x,-z | |
| -y,1/2+x,1/4+z | |
| y,1/2-x,1/4+z | |
| 1/2+x,1/2+y,1/2+z | |
| 1/2-x,1/2-y,1/2+z | |
| 1/2+x,y,3/4-z | |
| 1/2-x,-y,3/4-z | |
| 1/2-x,1/2+y,1/2+z | |
| 1/2+x,1/2-y,1/2+z | |
| 1/2-x,y,3/4-z | |
| 1/2+x,-y,3/4-z | |
| 1/2+y,1/2+x,1/2-z | |
| 1/2-y,1/2-x,1/2-z | |
| 1/2+y,x,3/4+z | |
| 1/2-y,-x,3/4+z | |
| 1/2-y,1/2+x,1/2-z | |
| 1/2+y,1/2-x,1/2-z | |
| 1/2-y,x,3/4+z | |
| 1/2+y,-x,3/4+z | |
| loop_ | |
| _atom_site_label | |
| _atom_site_type_symbol | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_Wyckoff_symbol | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| _atom_site_attached_hydrogens | |
| _atom_site_calc_flag | |
| Ti1 Ti4+ 4 a 0. 0. 0. 1. 0 d | |
| O1 O2- 8 e 0. 0. 0.21017 1. 0 d | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_oxidation_number | |
| Ti4+ 4.000 | |
| O2- -2.000 | |