#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/25/2022
# with additional data provided by O. Garlea

data_5yOhtAoR
_audit_creation_date            2022-07-25
_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                    "Na1 Co2 Se1 O7 H1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem. Front."
_citation_journal_volume        9
_citation_page_first            4329
_citation_page_last             4340
_citation_article_id            .
_citation_year                  2022
_citation_DOI                   10.1039/d2qi01072k

loop_
_citation_author_name
"L. D. Sanjeewa"
"V. O. Garlea"
"K. M. Taddei"
"L. Yin"
"J. Xing"
"R. S. Fishman"
"D. S. Parker"
"A. S. Sefat"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     6
_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 .
mGM3- 1 1 . secondary 1 no
mX2   2 2 special primary 7 .

_exptl_crystal_magnetic_properties_details
;
NPD
Atomic positions are from Rietveld refinements using neutron powder data at 1.5 K.
Non-centrosymmetric MSG
FM along b. Polar along c
Two primary order parameters are active. They transform according to two different irreps with different k-vectors.
Between 11K and 6K another magnetic phase with only Co2 ordered with a single active irrep mGM4+ (Pn'ma') is reported.
The additional symmetry break produced by the second order parameter transforming according to mX2 splits the Co1 and Co2 sites of the previous Pn'ma' phase into two independent sites. 
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two primary irreps involved
A secondary irrep is symmetry-allowed, but not present.
The my components of both Co1 and Co2 are ordered according to the irrep mGM4+ (k1=0), while the mx and mz components of both sites are arranged according to irrep mX2 (k2=(1/2,0,0)).
The correlation present in the model of the mx,mz values for the two split Co1 sites is not forced by the irrep mX2. 
;

_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]
k2 [1/2 0 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;7/8,0,0'

_space_group_magn.number_BNS  33.146
_space_group_magn.name_BNS  "P n' a 2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a     26.3975(6)
_cell_length_b     6.00765(11)
_cell_length_c     8.31027(16)
_cell_angle_alpha  90.0000
_cell_angle_beta   90.0000
_cell_angle_gamma  90.0000

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+3/4,-y,z+1/2,-1 
4 -x+1/4,y+1/2,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
 Na1_1 Na  0.12510  0.25000  0.86810 1
 Na1_2 Na  0.87490  0.75000  0.13190 1
 Co1_1 Co  0.05475  0.25000  0.21130 1
 Co1_2 Co  0.94525  0.75000  0.78870 1
 Co2_1 Co  0.00000  0.00000  0.50000 1
 Co2_2 Co  0.25000  0.00000  0.00000 1
 Se1_1 Se  0.16465  0.25000  0.22510 1
 Se1_2 Se  0.83535  0.75000  0.77490 1
 Se2_1 Se  0.48735  0.25000  0.88180 1
 Se2_2 Se  0.51265  0.75000  0.11820 1
 O1_1 O  0.05095  0.25000  0.46280   1
 O1_2 O  0.94905  0.75000  0.53720   1
 H1_1 H  0.07850  0.25000  0.52900   1
 H1_2 H  0.92150  0.75000  0.47100   1
 O2_1 O  0.19560  0.25000  0.04310   1
 O2_2 O  0.80440  0.75000  0.95690   1
 O3_1 O  0.04495  0.25000  0.96770   1
 O3_2 O  0.95505  0.75000  0.03230   1
 O4_1 O  0.49270  0.03020  0.75300   1
 O4_2 O  0.75730  0.96980  0.25300   1
 O4_3 O  0.50730  0.53020  0.24700   1
 O4_4 O  0.74270  0.46980  0.74700   1
 O5_1 O  0.12280  0.04130  0.19550   1
 O5_2 O  0.12720  0.95870  0.69550   1
 O5_3 O  0.87720  0.54130  0.80450   1
 O5_4 O  0.37280  0.45870  0.30450   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
Co1_1 -0.60(1) -0.2(1) 1.15(4) mx,my,mz 1.32 ? ?
Co1_2 -0.60(1) -0.2(1) 1.15(4) mx,my,mz 1.32 ? ?
Co2_1 2.09(3) 1.46(1) 1.53(1) mx,my,mz 2.97 ? ?
Co2_2 -2.09(3) 1.46(1) 1.53(1) mx,my,mz 2.97 ? ?

