##############################################################################
#                                                                            #
# F-Mg             # MgF2 rt                                       # 1247900 #
#                                                                            #
##############################################################################

data_1247900
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mg F~2~'
_chemical_formula_sum                    'F2 Mg'
_chemical_name_mineral                   sellaite
_chemical_compound_source
'Russia, Urals, Ishlya, Suran deposit'                                        
_chemical_name_structure_type            CaCl₂,oP6,58
_chemical_formula_weight                 62.3

# Bibliographic data

_publ_section_title
;
Lowpressure ferroelastic phase transition in rutiletype AX₂ minerals: Cassiterite (SnO₂), pyrolusite (MnO₂) and sellaite (MgF₂)
;
_journal_coden_ASTM                      PCMIDU
_journal_name_full                       'Phys. Chem. Miner.'
_journal_year                            2019
_journal_volume                          46
_journal_page_first                      987
_journal_page_last                       1002
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Curetti N.'
;
Turin University (UNITO)
Dipartimento di Scienze della Terra
Turin
Italy
;
'Merli M.'
;
Palermo University (UNIPA)
Dipartimento della Terra e del Mare
Palermo
Italy
;
'Capella S.'
;
Turin University (UNITO)
Dipartimento di Scienze della Terra
Turin
Italy
;
'Benna P.'
;
Turin University (UNITO)
Dipartimento di Scienze della Terra
Turin
Italy
;
'Pavese A.'
;
Turin University (UNITO)
Dipartimento di Scienze della Terra
Turin
Italy
;

# Standardized crystallographic data

_cell_length_a                           4.572
_cell_length_b                           4.572
_cell_length_c                           3.0249
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             63.2
_cell_formula_units_Z                    2
_space_group_IT_number                   58
_space_group_name_H-M_alt                'P n n m'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '1/2-x, 1/2+y, 1/2-z'
 3 '1/2-x, 1/2+y, 1/2+z'
 4 '-x, -y, -z'
 5 '-x, -y, z'
 6 '1/2+x, 1/2-y, 1/2-z'
 7 '1/2+x, 1/2-y, 1/2+z'
 8 'x, y, -z'
loop_
 _atom_type_symbol
 F
 Mg
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 4 g 0.3012 0.3022 0 1
 Mg Mg 2 a 0 0 0 1


_exptl_crystal_colour                    colorless
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.27
_cell_measurement_temperature            293
_cell_measurement_pressure               4.3e+06
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_wavelength             0.71073
_cell_measurement_reflns_used            136
_diffrn_ambient_pressure                 4.3e+06
_diffrn_ambient_temperature              293
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Oxford Diffraction Gemini R Ultra'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71073
_diffrn_reflns_number                    310
_diffrn_reflns_theta_min                 6.31
_diffrn_reflns_theta_max                 31.25
_exptl_absorpt_coefficient_mu            0.848
_exptl_absorpt_correction_type           no
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             8
_refine_ls_number_reflns                 45
_refine_ls_R_factor_gt                   0.0508
_refine_ls_wR_factor_gt                  0.1327

# End of data set 1247900

