#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/26/2021 

data_5yOhtAoR
_audit_creation_date            2021-09-26
_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                    "Mn4 Nb2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Commun."
_citation_journal_volume        57
_citation_page_first            8441
_citation_page_last             8444
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1039/d1cc02782d

loop_
_citation_author_name
"E. Solana-Madruga"
"C. Ritter"
"C. Aguilar-Maldonado"
"Olivier Mentre"
"J. Paul Attfield"
"A. M. Arevalo-Lopez"

_temperature_position_structure         100
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     52.1
_experiment_temperature     35

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1 1 1 . primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure including cell parameters from a determination at 100K.
The temperature of the experiment is not indicated except for an specific interval  (27.8K <T<52.1K). Here it has been estimated as 35(5)K from the figure in the paper on the temperature variation of the moment magnitude
Below 27.8K an incommensurate structure is observed with propagation vector (kx,0,kz) evolving to (1/3,0,-1/6) below 4.2K.
The moment magnitude of all Mn sites have been constrained to be equal.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'C c'
_parent_space_group.IT_number                       9
_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  9.37
_space_group_magn.name_BNS  "C c"
_space_group_magn.point_group_name  "m"
_space_group_magn.point_group_number  "4.1.9"
_cell_length_a                 9.90540
_cell_length_b                 5.30970
_cell_length_c                 13.20520
_cell_angle_alpha              90.00
_cell_angle_beta               92.77
_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,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,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
Mn1 Mn 0.73500 0.53500 0.42000 1
Mn2 Mn 0.44800 0.47600 0.46300 1
Mn3 Mn 0.39400 0.50000 0.75700 1
Mn4 Mn 0.55800 0.00000 0.59200 1
Nb1 Nb 0.10900 0.50800 0.82000 1
Nb2 Nb 0.77600 0.49200 0.64700 1
O1 O 0.73000 0.69800 0.78700 1
O2 O 0.19300 0.68700 0.70100 1
O3 O 0.12600 0.87000 0.07100 1
O4 O 0.86300 0.33400 0.53800 1
O5 O 0.52300 0.66300 0.35900 1
O6 O 0.57100 0.19100 0.45200 1
O7 O 0.79100 0.84400 0.39700 1
O8 O 0.46400 0.89300 0.73300 1
O9 O 0.40000 0.29100 0.61900 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
Mn1 0.0 0.0 -2.68(1) mx,my,mz 2.68(1) ? ?
Mn2 0.0 0.0 2.68(1). mx,my,mz 2.68(1) ? ?
Mn3 0.0 0.0 -2.68(1) mx,my,mz 2.68(1) ? ?
Mn4 0.0 0.0 2.68(1) mx,my,mz 2.68(1) ? ?

