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#                                                                            #
# I-V              # VI3 rt mon                                    # 1148624 #
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data_1148624
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'V I~3~'
_chemical_formula_sum                    'I3 V'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            AlCl₃,mS16,12
_chemical_formula_weight                 431.7

# Bibliographic data

_publ_section_title
'Ferromagnetic van der waals crystal VI₃'                                   
_journal_coden_ASTM                      JACSAT
_journal_name_full                       'J. Am. Chem. Soc.'
_journal_year                            2019
_journal_volume                          141
_journal_page_first                      5326
_journal_page_last                       5333
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Tian S.'
;
Renmin University of China (RUC)
Department of Physics
Beijing
China
;
'Zhang J.F.'
;
Renmin University of China (RUC)
Department of Physics
Beijing
China
;
'Li C.'
;
Renmin University of China (RUC)
Department of Physics
Beijing
China
;
'Ying T.'
;
Fudan University
Department of Physics
Shanghai
China
;
'Li S.'
;
Fudan University
Department of Physics
Shanghai
China
;
'Zhang X.'
;
Beijing University of Posts and Telecommunications (BUPT)
School of Sciences
Beijing
China
;
'Liu K.'
;
Renmin University of China (RUC)
Department of Physics
Beijing
China
;
'Lei H.'
;
Renmin University of China (RUC)
Department of Physics
Beijing
China
;

# Standardized crystallographic data

_cell_length_a                           6.8416
_cell_length_b                           11.8387
_cell_length_c                           6.9502
_cell_angle_alpha                        90
_cell_angle_beta                         108.558
_cell_angle_gamma                        90
_cell_volume                             533.7
_cell_formula_units_Z                    4
_space_group_IT_number                   12
_space_group_name_H-M_alt                'C 1 2/m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, y, -z'
 4 'x, -y, z'
 5 '1/2+x, 1/2+y, z'
 6 '1/2-x, 1/2-y, -z'
 7 '1/2-x, 1/2+y, -z'
 8 '1/2+x, 1/2-y, z'
loop_
 _atom_type_symbol
 I
 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
 I1 I 8 j 0.25103 0.32498 0.23547 1
 I2 I 4 i 0.2255 0 0.23895 1
 V3 V 4 g 0 0.16658 0 1


_exptl_crystal_colour                    black
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            5.37
_cell_measurement_temperature            100
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_wavelength             0.71073
_cell_measurement_reflns_used            6216
_diffrn_ambient_temperature              100
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Bruker AXS D8 VENTURE'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71073
_diffrn_reflns_number                    4901
_diffrn_reflns_theta_min                 3.09
_diffrn_reflns_theta_max                 28.3
_exptl_absorpt_coefficient_mu            19.031
_exptl_absorpt_correction_type           semi-empirical
_computing_structure_solution            'direct methods, Fourier synthesis'
_refine_ls_number_parameters             22
_refine_ls_number_reflns                 675
_refine_ls_R_factor_gt                   0.0723
_refine_ls_wR_factor_gt                  0.1827

# End of data set 1148624

