data_11M

# Loop of author details

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Rezaee, Masih'
;
Mining and Metallurgical Engineering Department, Amirkabir University of
Technology, Tehran, Iran.
;
?
.
'Mousavi Khoie, Seyyed Mohammad'
;
Mining and Metallurgical Engineering Department, Amirkabir University of
Technology, Tehran, Iran.
;
.
.
'Liu, Kun Hua'
;
Institute for Superconducting & Electronic Materials (ISEM), ARC Centre for
Electromaterials Science, University of Wollongong, Wollongong, Australia.
;
.
.





_publ_section_related_literature ?

_publ_contact_author_name 'Seyyed Mohammad Mousavi Khoie'

_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_category ?

_publ_requested_journal ?

_publ_contact_author_fax '0098(21)64542951'

_publ_contact_author_phone '0098(21)64542949'

_publ_contact_author_email 'mohammad.mousvi@yahoo.com'

_publ_contact_author_address


;
Mining and Metallurgical Engineering Department, Amirkabir University of
Technology, Tehran, Iran.
;



_publ_section_abstract
;
(type here to add abstract)
;


_audit_update_record
;
2011-02-06 # Formatted by publCIF
;
_chemical_name_systematic          'Titanium oxide'
_chemical_name_mineral             'Anatase'
_chemical_formula_structural       'Ti O2'
_chemical_formula_sum              'O2 Ti'
_publ_section_title
;
The Role of Brookite in Mechanical Activation of Anatase to Rutile
Transformation in Nanocrystalline TiO2: An XRD and Raman Spectroscopy
Investigation
;

_journal_name_full
;
CrystEngComm
;
#_journal_coden_ASTM                
#_journal_volume                    
#_journal_year                      
#_journal_page_first                
#_journal_page_last                 
_cell_length_a                     3.7845
_cell_length_b                     3.7845
_cell_length_c                     9.5192
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 41/a m d S'
_symmetry_Int_Tables_number        141
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  O2-   -2.000
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. 0.20862 1. 0 d


_diffrn_radiation_wavelength   1.541874
#Added by publCIF

_diffrn_radiation_type   'Cu K\a'
#Added by publCIF

_computing_data_collection   X'Pert
#Added by publCIF

_publ_section_acknowledgements
;
(type here to add acknowledgements)
;
#Added by publCIF

_computing_publication_material   publCIF
#Added by publCIF

_computing_data_reduction   MAUD
#Added by publCIF

_computing_cell_refinement   MAUD
#Added by publCIF

_computing_structure_refinement   MAUD
#Added by publCIF

_computing_structure_solution   MAUD
#Added by publCIF

_reflns_number_total   ?
#Added by publCIF

_diffrn_measurement_device_type   'GBC MMA X-ray diffractometer'
#Added by publCIF

_diffrn_radiation_source   'Cu K\a'
#Added by publCIF

_diffrn_reflns_theta_max   50
#Added by publCIF

_cell_measurement_temperature   298
#Added by publCIF

_symmetry_space_group_name_hall   ?
#Added by publCIF

#Added by publCIF