#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:59:56
# Database entry: 0.130 Cu3Mo2O9
# Cif-like file for the case 0.130


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                    'Cu3 Mo2 O9'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        92
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            054425
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.92.054425

loop_
_citation_author_name
"M. Hase"
"H. Kuroe"
"V.Y. Pomjakushin"
"L. Keller"
"R. Tamura"
"N. Terada"
"Y. Matsushita"
"A. Donni"
"T. Sekine"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     7.9
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4- 1 1 . primary 4 .
mGM2+ 1 1 . primary 7 .

_exptl_crystal_magnetic_properties_details
;
NPD
Another structural model with different symmetry has been earlier reported (see entry #1.29).
This reference also reports a P2_1/m' model and another one with symmetry Pn2_1a. We take here the model with the symmetry (P2_1'm'a in the parent setting) that seems to be more consistent with the properties reported for the phase (weak FM along c). However, reported ferroectricity is not consistent with the a polarity direction of this model or with the other models.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim irreps active. mGM4- for Cu2 and Cu3 and mGM2+ for Cu1.
Linear Magnetoelectric (alpha13 and alpha31).
The correlation of the split Cu2 and Cu3 sites comes from the absence of mGM2+ modes for these atoms.
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_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  '-b,-c,a;0,1/4,1/4'


_space_group_magn.number_BNS  26.68
_space_group_magn.name_BNS  "P  m'  c  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 7.62900
_cell_length_b                 6.87600
_cell_length_c                 14.57300
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.00000 0.00000 0.00000 1
Cu2_1 Cu 0.33800 0.25000 0.64300 1
Cu2_2 Cu 0.16200 0.75000 0.14300 1
Cu3_1 Cu 0.20640 0.25000 0.43730 1
Cu3_2 Cu 0.29360 0.75000 0.93730 1
Mo1_1 Mo 0.26570 0.25000 0.16960 1
Mo1_2 Mo 0.23430 0.75000 0.66960 1
Mo2_1 Mo 0.34530 0.25000 0.88850 1
Mo2_2 Mo 0.15470 0.75000 0.38850 1
O1_1 O 0.41250 0.25000 0.51590 1
O1_2 O 0.08750 0.75000 0.01590 1
O2_1 O 0.29250 0.25000 0.77150 1
O2_2 O 0.20750 0.75000 0.27150 1
O3_1 O 0.06900 0.25000 0.59690 1
O3_2 O 0.43100 0.75000 0.09690 1
O4_1 O 0.24810 0.96360 0.43970 1
O4_2 O 0.25190 0.03640 0.93970 1
O5_1 O 0.14100 0.03690 0.13730 1
O5_2 O 0.35900 0.96310 0.63730 1
O6_1 O 0.30290 0.25000 0.28570 1
O6_2 O 0.19710 0.75000 0.78570 1
O7_1 O 0.46920 0.25000 0.11030 1
O7_2 O 0.03080 0.75000 0.61030 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
Cu1 0.085 0.0 0.0 mx,my,mz
Cu2_1 0.555 0.0 0.283 mx,0,mz
Cu2_2 0.555 0.0 -0.283 mx,0,mz
Cu3_1 0.555 0.0 0.283 mx,0,mz
Cu3_2 0.555 0.0 -0.283 mx,0,mz

