##############################################################################
#                                                                            #
# F-Nb             # Nb2F5                                         # 1251586 #
#                                                                            #
##############################################################################

data_1251586
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Nb~2~ F~5~'
_chemical_formula_sum                    'F5 Nb2'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            Nb₂F₅,cI42,229
_chemical_formula_weight                 280.8

# Bibliographic data

_publ_section_title
'Beitrage zur Chemie der Elemente Niob und Tantal. XLVII. Niobfluoride'       
_journal_coden_ASTM                      JCOMAH
_journal_name_full                       'J. Less-Common Met.'
_journal_year                            1965
_journal_volume                          9
_journal_page_first                      95
_journal_page_last                       104
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Schafer H.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;
'Von Schnering H.G.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;
'Niehues K.J.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;
'Nieder Vahrenholz H.G.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;

# Standardized crystallographic data

_cell_length_a                           8.19
_cell_length_b                           8.19
_cell_length_c                           8.19
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             549.4
_cell_formula_units_Z                    6
_space_group_IT_number                   229
_space_group_name_H-M_alt                'I m -3 m'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, -y, z'
 4 '-x, -z, -y'
 5 '-x, -z, y'
 6 '-x, y, -z'
 7 '-x, y, z'
 8 '-x, z, -y'
 9 '-x, z, y'
 10 '-y, -x, -z'
 11 '-y, -x, z'
 12 '-y, -z, -x'
 13 '-y, -z, x'
 14 '-y, x, -z'
 15 '-y, x, z'
 16 '-y, z, -x'
 17 '-y, z, x'
 18 '-z, -x, -y'
 19 '-z, -x, y'
 20 '-z, -y, -x'
 21 '-z, -y, x'
 22 '-z, x, -y'
 23 '-z, x, y'
 24 '-z, y, -x'
 25 '-z, y, x'
 26 'x, -y, -z'
 27 'x, -y, z'
 28 'x, -z, -y'
 29 'x, -z, y'
 30 'x, y, -z'
 31 'x, z, -y'
 32 'x, z, y'
 33 'y, -x, -z'
 34 'y, -x, z'
 35 'y, -z, -x'
 36 'y, -z, x'
 37 'y, x, -z'
 38 'y, x, z'
 39 'y, z, -x'
 40 'y, z, x'
 41 'z, -x, -y'
 42 'z, -x, y'
 43 'z, -y, -x'
 44 'z, -y, x'
 45 'z, x, -y'
 46 'z, x, y'
 47 'z, y, -x'
 48 'z, y, x'
 49 '1/2+x, 1/2+y, 1/2+z'
 50 '1/2-x, 1/2-y, 1/2-z'
 51 '1/2-x, 1/2-y, 1/2+z'
 52 '1/2-x, 1/2-z, 1/2-y'
 53 '1/2-x, 1/2-z, 1/2+y'
 54 '1/2-x, 1/2+y, 1/2-z'
 55 '1/2-x, 1/2+y, 1/2+z'
 56 '1/2-x, 1/2+z, 1/2-y'
 57 '1/2-x, 1/2+z, 1/2+y'
 58 '1/2-y, 1/2-x, 1/2-z'
 59 '1/2-y, 1/2-x, 1/2+z'
 60 '1/2-y, 1/2-z, 1/2-x'
 61 '1/2-y, 1/2-z, 1/2+x'
 62 '1/2-y, 1/2+x, 1/2-z'
 63 '1/2-y, 1/2+x, 1/2+z'
 64 '1/2-y, 1/2+z, 1/2-x'
 65 '1/2-y, 1/2+z, 1/2+x'
 66 '1/2-z, 1/2-x, 1/2-y'
 67 '1/2-z, 1/2-x, 1/2+y'
 68 '1/2-z, 1/2-y, 1/2-x'
 69 '1/2-z, 1/2-y, 1/2+x'
 70 '1/2-z, 1/2+x, 1/2-y'
 71 '1/2-z, 1/2+x, 1/2+y'
 72 '1/2-z, 1/2+y, 1/2-x'
 73 '1/2-z, 1/2+y, 1/2+x'
 74 '1/2+x, 1/2-y, 1/2-z'
 75 '1/2+x, 1/2-y, 1/2+z'
 76 '1/2+x, 1/2-z, 1/2-y'
 77 '1/2+x, 1/2-z, 1/2+y'
 78 '1/2+x, 1/2+y, 1/2-z'
 79 '1/2+x, 1/2+z, 1/2-y'
 80 '1/2+x, 1/2+z, 1/2+y'
 81 '1/2+y, 1/2-x, 1/2-z'
 82 '1/2+y, 1/2-x, 1/2+z'
 83 '1/2+y, 1/2-z, 1/2-x'
 84 '1/2+y, 1/2-z, 1/2+x'
 85 '1/2+y, 1/2+x, 1/2-z'
 86 '1/2+y, 1/2+x, 1/2+z'
 87 '1/2+y, 1/2+z, 1/2-x'
 88 '1/2+y, 1/2+z, 1/2+x'
 89 '1/2+z, 1/2-x, 1/2-y'
 90 '1/2+z, 1/2-x, 1/2+y'
 91 '1/2+z, 1/2-y, 1/2-x'
 92 '1/2+z, 1/2-y, 1/2+x'
 93 '1/2+z, 1/2+x, 1/2-y'
 94 '1/2+z, 1/2+x, 1/2+y'
 95 '1/2+z, 1/2+y, 1/2-x'
 96 '1/2+z, 1/2+y, 1/2+x'
loop_
 _atom_type_symbol
 F
 Nb
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
 FI F 24 h 0 0.25 0.25 1
 Nb Nb 12 e 0.242 0 0 1
 FII F 6 b 0 0.5 0.5 1


_exptl_crystal_colour                    'brown, black almost crystal'
_exptl_crystal_density_meas              4.91
_exptl_crystal_density_diffrn            5.09
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device
'precession and Weissenberg photographs'                                      
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   X-rays
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'Patterson and Fourier synthesis'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 101
_refine_ls_R_factor_gt                   0.100
_refine_ls_wR_factor_gt                  ?

# End of data set 1251586

