##############################################################################
#                                                                            #
# Cl-Ru            # RuCl3 a-rt                                    # 1945615 #
#                                                                            #
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data_1945615
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ru Cl~3~'
_chemical_formula_sum                    'Cl3 Ru'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            AlCl₃,mS16,12
_chemical_formula_weight                 207.4

# Bibliographic data

_publ_section_title
;
Monoclinic crystal structure of α-RuCl₃ and the zigzag antiferromagnetic ground state
;
_journal_coden_ASTM                      PRBMDO
_journal_name_full
'Phys. Rev. B: Condens. Matter Mater. Phys.'                                  
_journal_year                            2015
_journal_volume                          92
_journal_page_first                      1
_journal_page_last                       12
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Johnson R.D.'
;
Oxford University
Clarendon Laboratory
Oxford
United Kingdom
;
'Valenti R.'
;
Frankfurt Goethe University
Institut fur Theoretische Physik
Frankfurt am Main
Germany
;
'Coldea R.'
;
Oxford University
Clarendon Laboratory
Oxford
United Kingdom
;
'Williams S.C.'
;
Oxford University
Clarendon Laboratory
Oxford
United Kingdom
;
'Haghighirad A.A.'
;
Oxford University
Clarendon Laboratory
Oxford
United Kingdom
;
'Singleton J.'
;
Los Alamos National Laboratory (LANL)
Los Alamos National Laboratory (LANL)
Los Alamos
U.S.A. New Mexico
;
'Zapf V.'
;
Los Alamos National Laboratory (LANL)
Los Alamos National Laboratory (LANL)
Los Alamos
U.S.A. New Mexico
;
'Manuel P.'
;
Science and Technology Facilities Council (STFC)
Rutherford Appleton Laboratory (STFC)
Chilton-Didcot
United Kingdom
;
'Mazin I.I.'
;
U.S. Naval Research Laboratory (NRL)
Washington
U.S.A. Washington D.C.
;
'Li Y.'
;
Frankfurt Goethe University
Institut fur Theoretische Physik
Frankfurt am Main
Germany
;
'Jeschke H.O.'
;
Frankfurt Goethe University
Institut fur Theoretische Physik
Frankfurt am Main
Germany
;

# Standardized crystallographic data

_cell_length_a                           5.9762
_cell_length_b                           10.342
_cell_length_c                           6.013
_cell_angle_alpha                        90
_cell_angle_beta                         108.87
_cell_angle_gamma                        90
_cell_volume                             351.7
_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
 Cl
 Ru
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
 Cl1 Cl 8 j 0.24862 0.3265 0.23381 1
 Cl2 Cl 4 i 0.23023 0 0.23895 1
 Ru Ru 4 g 0 0.16559 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.92
_cell_measurement_temperature            80
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              80
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Oxford Diffraction SuperNova'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    1451
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution
'starting values derived from related structure'                              
_refine_ls_number_parameters             3
_refine_ls_number_reflns                 32
_refine_ls_R_factor_gt                   0.042
_refine_ls_wR_factor_gt                  ?

# End of data set 1945615

