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#                                                                            #
# Al-F             # AlF3 rt                                       # 1645442 #
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data_1645442
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Al F~3~'
_chemical_formula_sum                    'Al F3'
_chemical_name_mineral                   oskarssonite
_chemical_compound_source                ?
_chemical_name_structure_type            FeF₃,hR24,167
_chemical_formula_weight                 84.0

# Bibliographic data

_publ_section_title
;
Probing local and long-range structure simultaneously: An in situ study of the high-temperature phase transition of α-AlF₃
;
_journal_coden_ASTM                      JACSAT
_journal_name_full                       'J. Am. Chem. Soc.'
_journal_year                            2004
_journal_volume                          126
_journal_page_first                      4756
_journal_page_last                       4757
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Chupas P.J.'
;
Stony Brook State University of New York (SUNY Stony Brook)
Department of Chemistry
Stony Brook
U.S.A. New York
;
'Chaudhuri S.'
;
Stony Brook State University of New York (SUNY Stony Brook)
Department of Chemistry
Stony Brook
U.S.A. New York
;
'Hanson J.C.'
;
Brookhaven National Laboratory (BNL)
Department of Chemistry
Upton
U.S.A. New York
;
'Qiu X.'
;
Michigan State University (MSU)
Department of Physics and Astronomy
East Lansing
U.S.A. Michigan
;
'Lee P.L.'
;
Argonne National Laboratory
Advance Photon Source
Argonne
U.S.A. Illinois
;
'Shastri S.D.'
;
Argonne National Laboratory
Advance Photon Source
Argonne
U.S.A. Illinois
;
'Billinge S.J.L.'
;
Michigan State University (MSU)
Department of Physics and Astronomy
East Lansing
U.S.A. Michigan
;
'Grey C.P.'
;
Stony Brook State University of New York (SUNY Stony Brook)
Department of Chemistry
Stony Brook
U.S.A. New York
;

# Standardized crystallographic data

_cell_length_a                           4.9485
_cell_length_b                           4.9485
_cell_length_c                           12.448
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             264
_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
 Al
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 0.4261 0 0.25 1
 Al Al 6 b 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.17
_cell_measurement_temperature            323
_cell_measurement_radiation              'X-rays, synchrotron'
_cell_measurement_wavelength             0.12414
_pd_proc_wavelength                      0.12414
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              323
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
;
U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, XSD-SRS, 1-ID beamline
;
_diffrn_radiation_type                   'X-rays, synchrotron'
_diffrn_radiation_wavelength             0.12414
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               ?
_pd_proc_ls_proof_wR_factor              0.1495
_refine_ls_R_I_factor                    ?

# End of data set 1645442

