#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/28/2024 23:07:38

data_5yOhtAoR
_audit_creation_date            2024-12-28
_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                    "Cs2 Fe2 Mo3 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        36
_citation_page_first            7016
_citation_page_last             7025
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.chemmater.4c01262

loop_
_citation_author_name
"Lenka Kubickova"
"Anna Katharina Weber"
"Martin Panthofer"
"Stuart Calder"
"Angela Moller"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     1
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 10K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
The article reports the moment values at several other temperatures up to the phase transition at about 1K.
;

_parent_space_group.name_H-M_alt  'P 2_1 3'
_parent_space_group.IT_number                       198
_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  198.9
_space_group_magn.name_BNS  "P 2_1 3 . 1"
_space_group_magn.point_group_name  "23.1"
_space_group_magn.point_group_number  "28.1.107"
_cell_length_a                 10.88360
_cell_length_b                 10.88360
_cell_length_c                 10.88360
_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+1/2,-z,+1 
3 -x,y+1/2,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 z,x,y,+1 
6 y,z,x,+1 
7 -y,z+1/2,-x+1/2,+1 
8 -z+1/2,-x,y+1/2,+1 
9 -y+1/2,-z,x+1/2,+1 
10 z+1/2,-x+1/2,-y,+1 
11 y+1/2,-z+1/2,-x,+1 
12 -z,x+1/2,-y+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
Cs1 Cs 0.82110 0.82110 0.82110 1
Cs2 Cs 0.04220 0.04220 0.04220 1
Mo1 Mo 0.29980 0.62250 0.52710 1
Fe1 Fe 0.33720 0.33720 0.33720 1
Fe2 Fe 0.61200 0.61200 0.61200 1
O1 O 0.27490 0.48180 0.45110 1
O2 O 0.45540 0.67120 0.51600 1
O3 O 0.25570 0.60310 0.68100 1
O4 O 0.20810 0.73550 0.45160 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 1.715 1.715 1.715 mx,mx,mx 2.97(5) ? ?
Fe2 0.127 0.127 0.127 mx,mx,mx 0.22(13) ? ?

