#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:59:53
# Database entry: 0.129 Cu3Mo2O9
# Cif-like file for the case 0.129


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        "Inorganic Chemistry"
_citation_journal_volume        48
_citation_page_first            2687
_citation_page_last             2692
_citation_article_id            .
_citation_year                  2009
_citation_DOI                   10.1021/ic802410p

loop_
_citation_author_name
"S. Vilminot"
"G. Andre"
"M. Kurmoo"






_atomic_positions_source_database_code_ICSD   173779
_atomic_positions_source_other               .

_transition_temperature     9.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 4 .
mGM4- 1 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
Cu2 moment is disordered
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim irreps active.
Expected weak FM along b according to the phase symmetry.
Non polar
This model is not consistent with properties reported for this phase (see Kuroe et al. J. Phys. Soc. Japan 80 (2011) 083705), and alternative magnetic structures have been proposed for this phase (see entry #0.130).
Linear magnetoelectric (alpha13 and alpha31)
;

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


_space_group_magn.number_BNS  19.27
_space_group_magn.name_BNS  "P  2_1'2_1'2_1"
_space_group_magn.point_group_name  "2'2'2"
_space_group_magn.point_group_number  "6.3.19"
_cell_length_a                 7.64760
_cell_length_b                 6.88550
_cell_length_c                 14.60580
_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,y+1/2,-z,+1
3 x+1/2,-y+1/2,-z+1/2,-1
4 -x+1/2,-y,z+1/2,-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
Mo1 Mo 0.26570 0.25000 0.16880 1
Mo2 Mo 0.34320 0.25000 0.88590 1
Cu1 Cu 0.00000 0.00000 0.00000 1
Cu2 Cu 0.33860 0.25000 0.64260 1
Cu3 Cu 0.20550 0.25000 0.43720 1
O1 O 0.41140 0.25000 0.51490 1
O2 O 0.29200 0.25000 0.77010 1
O3 O 0.06390 0.25000 0.59570 1
O4_1 O 0.24900 0.96360 0.43940 1
O4_2 O 0.75100 0.03640 0.56060 1
O5_1 O 0.14070 0.03960 0.13750 1
O5_2 O 0.85930 0.96040 0.86250 1
O6 O 0.30370 0.25000 0.28520 1
O7 O 0.46990 0.25000 0.11040 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 0.7(2) 0.0 0.7(2) mx,my,mz
Cu2 0.0 0.0 0.0 mx,my,mz
Cu3 0.7(2) 0.0 0.7(2) mx,my,mz

