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#                                                                            #
# I-Nb             # Nb3I8                                         #  541771 #
#                                                                            #
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data_541771
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Nb~3~ I~8~'
_chemical_formula_sum                    'I8 Nb3'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            Nb₃Br₈,hR66,166
_chemical_formula_weight                 1294.0

# Bibliographic data

_publ_section_title
'β-Nb₃Br₈ und β-Nb₃I₈. Darstelllung, Eigenschaften und Struktur'    
_journal_coden_ASTM                      JCOMAH
_journal_name_full                       'J. Less-Common Met.'
_journal_year                            1966
_journal_volume                          11
_journal_page_first                      31
_journal_page_last                       46
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Simon A.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;
'Von Schnering H.G.'
;
Munster University (WWU)
Institut fur Anorganische Chemie
Munster
Germany
;

# Standardized crystallographic data

_cell_length_a                           7.6
_cell_length_b                           7.6
_cell_length_c                           41.715
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             2086.65
_cell_formula_units_Z                    6
_space_group_IT_number                   166
_space_group_name_H-M_alt                'R -3 m h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, z'
 4 '-x, -x+y, -z'
 5 '-x, -y, -z'
 6 '-y, -x, z'
 7 '-y, x-y, z'
 8 'x, x-y, z'
 9 'x-y, -y, -z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, -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, 1/3+z'
 16 '2/3-x, 1/3-x+y, 1/3-z'
 17 '2/3-x, 1/3-y, 1/3-z'
 18 '2/3-y, 1/3-x, 1/3+z'
 19 '2/3-y, 1/3+x-y, 1/3+z'
 20 '2/3+x, 1/3+x-y, 1/3+z'
 21 '2/3+x-y, 1/3-y, 1/3-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, 1/3-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, 2/3+z'
 28 '1/3-x, 2/3-x+y, 2/3-z'
 29 '1/3-x, 2/3-y, 2/3-z'
 30 '1/3-y, 2/3-x, 2/3+z'
 31 '1/3-y, 2/3+x-y, 2/3+z'
 32 '1/3+x, 2/3+x-y, 2/3+z'
 33 '1/3+x-y, 2/3-y, 2/3-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, 2/3-z'
loop_
 _atom_type_symbol
 I
 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
 I(II) I 18 h 0.49633 0.50367 0.12107 1
 I(I) I 18 h 0.49833 0.50167 0.29427 1
 Nb Nb 18 h 0.535 0.465 0.4174 1
 I(IV) I 6 c 0 0 0.1354 1
 I(III) I 6 c 0 0 0.2838 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              5.89
_exptl_crystal_density_diffrn            6.18
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka1'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'precession photographs'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           yes
_computing_structure_solution            'Patterson and Fourier synthesis'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   0.099
_refine_ls_wR_factor_gt                  0.121

# End of data set 541771

