#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:47:49
# Database entry: 0.13 Ca3Co2-xMnxO6
# Cif-like file for the case 0.13


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                    'Ca3 Co2 -x Mn x O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. Lett."
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            047601
_citation_year                  2008
_citation_DOI                   10.1103/physrevlett.100.047601

loop_
_citation_author_name
"Y.J. Choi"
"H.T. Yi"
"S. Lee"
"Q. Huang"
"V. Kiryukhin"
"S.-W. Cheong"






_atomic_positions_source_database_code_ICSD   93775
_atomic_positions_source_other               .

_transition_temperature     16
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary ? ?
mGM2- 1 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
x parameter in composition around 0.96
Possible mixed occupation in Mn and Co sites neglected
Only magnitudes of the two spins are symmetry free.
Co and Mn positions have much higher symmetry, but also assuming this symmetry two different irreps are involved.
Polar symmetry of magnetic ordering. Multiferroic
;

_active_magnetic_irreps_details
;
1k magnetic symmetry
mGM1+ is the irrep for the Mn ordering and mGM2- for the Co. mGM1+ alone would force Co to have zero moment.
;

_parent_space_group.name_H-M_alt  'R  -3c'
_parent_space_group.IT_number                       167
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  161.69
_space_group_magn.name_BNS  "R  3c"
_space_group_magn.point_group_name  "3m"
_space_group_magn.point_group_number  "19.1.68"
_cell_length_a                 9.1314
_cell_length_b                 9.1314
_cell_length_c                 10.5817
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca 0.36210 0.00000 0.25000 1
Mn Mn 0.00000 0.00000 0.00000 1
Co Co 0.00000 0.00000 0.25000 1
O1 O 0.17790 0.02470 0.10800 1
O1_2 O 0.35803 0.84457 0.05867 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
Mn 0.0 0.0 1.93 0,0,mz
Co 0.0 0.0 0.66 0,0,mz

