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# Cl-V             # VCl3                                          # 1301236 #
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data_1301236
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'V Cl~3~'
_chemical_formula_sum                    'Cl3 V'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            BiI₃,hR24,148
_chemical_formula_weight                 157.3

# Bibliographic data

_publ_section_title
'Die Kristallstrukturen von ScCl₃, TiCl₃ und VCl₃'                      
_journal_coden_ASTM                      ZACMAH
_journal_name_full                       'Z. Anorg. Chem.'
_journal_year                            1947
_journal_volume                          253
_journal_page_first                      218
_journal_page_last                       225
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Klemm W.'
;
Gdansk University of Technology (PG)
Institute for Inorganic Chemistry
Gdansk
Poland
;
'Krose E.'
;
Gdansk University of Technology (PG)
Institute for Inorganic Chemistry
Gdansk
Poland
;

# Standardized crystallographic data

_cell_length_a                           6.012
_cell_length_b                           6.012
_cell_length_c                           17.34
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             542.77
_cell_formula_units_Z                    6
_space_group_IT_number                   148
_space_group_name_H-M_alt                'R -3 h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x, -y, -z'
 4 '-y, x-y, z'
 5 'x-y, x, -z'
 6 'y, -x+y, -z'
 7 '2/3+x, 1/3+y, 1/3+z'
 8 '2/3-x+y, 1/3-x, 1/3+z'
 9 '2/3-x, 1/3-y, 1/3-z'
 10 '2/3-y, 1/3+x-y, 1/3+z'
 11 '2/3+x-y, 1/3+x, 1/3-z'
 12 '2/3+y, 1/3-x+y, 1/3-z'
 13 '1/3+x, 2/3+y, 2/3+z'
 14 '1/3-x+y, 2/3-x, 2/3+z'
 15 '1/3-x, 2/3-y, 2/3-z'
 16 '1/3-y, 2/3+x-y, 2/3+z'
 17 '1/3+x-y, 2/3+x, 2/3-z'
 18 '1/3+y, 2/3-x+y, 2/3-z'
loop_
 _atom_type_symbol
 Cl
 V
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
 Cl Cl 18 f 0.3333 0.0 0.078 1
 V V 6 c 0 0 0.1667 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.89
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               film
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   X-rays
_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              ?
_refine_ls_R_I_factor                    ?

# Published diffraction lines

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_d_spacing
 _refln_intensity_meas
 0 0 6 2.885 6.7
 1 1 3 2.674 7
 1 1 6 2.085 7
 0 3 0 1.74 5.3
 0 3 3 1.664 3
 1 1 9 1.626 7
 2 2 3 1.449 7.3
 2 2 6 1.337 3
 1 1 12 1.303 2
 2 2 9 1.189 2.7
 0 0 15 1.159 3.3
 1 4 3 1.114 7
 1 1 15 1.082 4.7
 1 4 6 1.06 4.7
 3 3 0 1.004 2
 1 4 9 0.979 4.7
 0 3 15 0.965 4.7
 2 2 15 0.919 6.7

# End of data set 1301236

