#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:57:24
# Database entry: 0.115 MnCO3
# Cif-like file for the case 0.115


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                    'Mn C O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PROC. PHYS. SOC."
_citation_journal_volume        92
_citation_page_first            125
_citation_page_last             135
_citation_article_id            .
_citation_year                  1967
_citation_DOI                   10.1088/0370-1328/92/1/319

loop_
_citation_author_name
"P.J. Brown"
"J.B. Forsyth"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     32
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary 2 .
mGM1+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NSD
Magnitude of Mn moment unknown and has been given an arbitrary scale.
weak FM
direction of Fe moment on the ab plane is unknown. It is taken here along the (1,2,0) direction, corresponding to a maximal symmetry. The FM component is then constrained to the perpendicular a direction.
similar to NiCO3 (entry 0.113) and CoCO3 (entry 0.114)
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep active along a special direction
FM is symmetry-allowed and is observed.
Symmetry allows a FM perpendicular to the direction of the AFM componenton the basal ab plane. It has the same irrep properties as the AFM arrangement, and  it is coupled bilinearly with it, resulting in the observed weak FM.
Symmetry also allows an AFM component along c, corresponding to a different irrep coupled at a higher order with the mGM3+ configuration.
If the direction of the AFM mGM3 configuration is along a or equivalent the MSG is then C2'/c', with a secondary FM component corresponding to a secondary irrep also allowed along c (see entry # 0.112 for FeBO3).
By means of a magnetic field on the ab easy plane, which couples with the weak FM component, the orientation of the AFM arrangement can be controlled, changing the MSG from C2/c to C2'/c' (through C-1 for a general orientation).
;

_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  '1/3a+2/3b-4/3c,a,-1/3a-2/3b+1/3c;0,1/2,0'


_space_group_magn.number_BNS  15.85
_space_group_magn.name_BNS  "C  2/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 4.77200
_cell_length_b                 4.77200
_cell_length_c                 15.63700
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x-y+1/3,-y+2/3,-z+1/6,+1
3 -x,-y,-z,+1
4 -x+y+1/3,y+2/3,z+1/6,+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
Mn1 Mn 0.00000 0.00000 0.00000 1
C1 C 0.00000 0.00000 0.25000 1
O1_1 O 0.26975 0.00000 0.25000 1
O1_2 O 0.00000 0.26975 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
Mn1 1. 2. 0.0 mx,my,mz

