#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:36
# Database entry: 0.84 Mn2FeMoO6
# Cif-like file for the case 0.84


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                    'Mn2 Fe Mo O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Angew. Chem. Int. Ed."
_citation_journal_volume        53
_citation_page_first            10774
_citation_page_last             10778
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1002/anie.201406180

loop_
_citation_author_name
"M.-R. Li"
"M. Retuerto"
"D. Walker"
"T. Sarkar"
"P.W. Stephens"
"S. Mukherjee"
"T.S. Dasgupta"
"J.P. Hodges"
"M. Croft"
"C.P. Grams"
"J. Hemberger"
"J. Sanchez-Benitez"
"A. Huq"
"F.O. Saouma"
"J.I. Jang"
"M. Greenblatt"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     337
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
polar ferrimagnetic semiconductor
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (1 possible)
1-dim active irrep
The reported structure only differs from a R3c configuration by displacements smaller than 0.04 A.
The reported structure is pseudosymmetric with respect to R-3c with displacements smaller than 0.5 A. Probably ferroelectric behavior.
;

_parent_space_group.name_H-M_alt  'R  3'
_parent_space_group.IT_number                       146
_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  146.10
_space_group_magn.name_BNS  "R  3"
_space_group_magn.point_group_name  "3"
_space_group_magn.point_group_number  "16.1.60"
_cell_length_a                 5.25050
_cell_length_b                 5.25050
_cell_length_c                 13.83550
_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 -y,x-y,z,+1
3 -x+y,-x,z,+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
Fe1 Fe 0.00000 0.00000 0.49490 0.93
Mo1 Mo 0.00000 0.00000 0.49490 0.07
Mn1 Mn 0.00000 0.00000 0.21750 1.
Mn2 Mn 0.00000 0.00000 0.71600 1.
Mo2 Mo 0.00000 0.00000 0.00000 0.93
Fe2 Fe 0.00000 0.00000 0.00000 0.07
O1 O 0.03760 0.31980 0.09760 1.
O2 O 0.04170 0.71640 0.59750 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
Fe1 0.0 0.0 1.1(9) 0,0,mz
Mn1 0.0 0.0 1.8(7) 0,0,mz
Mn2 0.0 0.0 -1.8(7) 0,0,mz
Mo2 0.0 0.0 -0.3(9) 0,0,mz

