#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:23
# Database entry: 1.69 CoO
# Cif-like file for the case 1.69


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Co O'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        64
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            052102
_citation_year                  2001
_citation_DOI                   10.1103/physrevb.64.052102

loop_
_citation_author_name
"W. Jauch"
"M. Reehuis"
"H.J. Bleif"
"F. Kubanek"
"P. Pattison"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     290
_experiment_temperature     60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 2 8 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
similar to MnO
Magnetic symmetry of the model implies space group C2/m as effective symmetry for positional structure, as observed.
The monoclinic structural distortion is simultaneous to, and explained by the magnetic ordering.
The paramagnetic structure is cubic fcc, but the magnetic structure is monoclinic.
THe monoclinic setting used here differs from the one in the reference such that the magnetic symmetry is in a standard setting.
The transformation to the unit cell used in the reference is : (-a-c,-b,c;0,0,0)
Reported orientation of the moments on the plane ac is approximately that of a axis used here.
;

_active_magnetic_irreps_details
;
1k magnetic structure
a secondary magnetic irrep possible: mL2+. It corresponds to the mz moment component, which is zero according to the reported orientation of the moments (phi is approximately equal to 180-beta)
;

_parent_space_group.name_H-M_alt  'F  m  -3m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '1/2a+1/2b-c,1/2a-1/2b,-a-b;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c  2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.1861
_cell_length_b                 3.0176
_cell_length_c                 6.0372
_cell_angle_alpha              90.0000
_cell_angle_beta               125.6444
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,y,-z+1/2,+1
3 -x,-y,-z,+1
4 x,-y,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x,y,z+1/2,-1
4 x+1/2,y+1/2,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co 0.00000 0.00000 0.00000 1
O O 0.00000 0.50000 0.25000 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Co 3.98(6) 0.0 0.0 mx,0,mz

