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# F-Ti             # TiF3 rt                                       #  542080 #
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data_542080
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ti F~3~'
_chemical_formula_sum                    'F3 Ti'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            FeF₃,hR24,167
_chemical_formula_weight                 104.9

# Bibliographic data

_publ_section_title
;
On TiF₃ and hexafluorotitanates(III) Cs₂K[TiF₆] and Rb₂K[TiF₆], with a remark on Rb₃[TiF₆]
;
_journal_coden_ASTM                      ZAACAB
_journal_name_full                       'Z. Anorg. Allg. Chem.'
_journal_year                            1989
_journal_volume                          568
_journal_page_first                      126
_journal_page_last                       135
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Hoppe R.'
;
Giessen Justus Liebig University (JLU)
Institut fur Anorganische und Analytische Chemie
Giessen
Germany
;
'Becker S.'
;
Giessen Justus Liebig University (JLU)
Institut fur Anorganische und Analytische Chemie
Giessen
Germany
;

# Standardized crystallographic data

_cell_length_a                           5.4338
_cell_length_b                           5.4338
_cell_length_c                           13.6421
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             348.8
_cell_formula_units_Z                    6
_space_group_IT_number                   167
_space_group_name_H-M_alt                'R -3 c h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, 1/2+z'
 4 '-x, -x+y, 1/2-z'
 5 '-x, -y, -z'
 6 '-y, -x, 1/2+z'
 7 '-y, x-y, z'
 8 'x, x-y, 1/2+z'
 9 'x-y, -y, 1/2-z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, 1/2-z'
 13 '2/3+x, 1/3+y, 1/3+z'
 14 '2/3-x+y, 1/3-x, 1/3+z'
 15 '2/3-x+y, 1/3+y, 5/6+z'
 16 '2/3-x, 1/3-x+y, 5/6-z'
 17 '2/3-x, 1/3-y, 1/3-z'
 18 '2/3-y, 1/3-x, 5/6+z'
 19 '2/3-y, 1/3+x-y, 1/3+z'
 20 '2/3+x, 1/3+x-y, 5/6+z'
 21 '2/3+x-y, 1/3-y, 5/6-z'
 22 '2/3+x-y, 1/3+x, 1/3-z'
 23 '2/3+y, 1/3-x+y, 1/3-z'
 24 '2/3+y, 1/3+x, 5/6-z'
 25 '1/3+x, 2/3+y, 2/3+z'
 26 '1/3-x+y, 2/3-x, 2/3+z'
 27 '1/3-x+y, 2/3+y, 1.16667+z'
 28 '1/3-x, 2/3-x+y, 1.16667-z'
 29 '1/3-x, 2/3-y, 2/3-z'
 30 '1/3-y, 2/3-x, 1.16667+z'
 31 '1/3-y, 2/3+x-y, 2/3+z'
 32 '1/3+x, 2/3+x-y, 1.16667+z'
 33 '1/3+x-y, 2/3-y, 1.16667-z'
 34 '1/3+x-y, 2/3+x, 2/3-z'
 35 '1/3+y, 2/3-x+y, 2/3-z'
 36 '1/3+y, 2/3+x, 1.16667-z'
loop_
 _atom_type_symbol
 F
 Ti
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
 F F 18 e 0.4397 0 0.25 1
 Ti Ti 6 b 0 0 0 1


_exptl_crystal_colour                    'blue, dark'
_exptl_crystal_density_meas              2.98
_exptl_crystal_density_diffrn            3.00
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka'
_cell_measurement_wavelength             1.54051
_pd_proc_wavelength                      1.54051
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71089
_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 3
_diffrn_reflns_theta_max                 30
_exptl_absorpt_coefficient_mu            7.212
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'Patterson and Fourier synthesis'
_refine_ls_number_parameters             9
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   0.0491
_refine_ls_wR_factor_gt                  0.0481

# Published diffraction lines

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_d_spacing
 _refln_intensity_meas
 0 1 2 3.875 10.0
 1 0 4 2.766 3.0
 1 1 0 2.72 2.0
 1 1 3 2.336 3.0
 0 2 4 1.938 7.0
 2 1 1 1.765 1.0
 1 1 6 1.745 6.5

# End of data set 542080

