#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 17/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-17
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094109
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.094109

loop_
_citation_author_name
"R. Jana"
"D. Sheptyakov"
"X. Ma"
"J.A. Alonso"
"M. Pi"
"A. Munoz"
"Z. Liu"
"L. Zhao"
"N. Su"
"S. Jin"
"X. Ma"
"K. Sun"
"D. Chen"
"S. Dong"
"Y. Chai"
"S. Li"
"J. Cheng"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  90
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1-  1  1  .  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
Above the magnetic ordering at about 90K the parent paramagnetic phase is trigonal with space group P-3c1. At about 77K, within the magnetic phase, a structural phase transition takes place and the crystal structure space group decreases to C2/c. This is the space group that is taken as parent symmetry.
See #0.442 for another model proposed for this phase, which includes an additional symmetry-allowed small component of the Fe moments along the monoclinic axis, which produce an alternative canting of the moments and breaks the collinearity.
The same reference reports (see #0.443) the magnetic structure at 95K , above the structural transition, and it has the same MSG C2/c' as this one. Therefore, the effective space group of the crystal structure is already C2/c above the structural transition.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary if the space group C2/c is considered as parent
;

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_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  15.88
_space_group_magn.name_BNS  "C 2/c'"
_cell_length_a             9.0916(6)
_cell_length_b             5.1825(3)
_cell_length_c             14.1983(9)
_cell_angle_alpha          90.00
_cell_angle_beta           91.677(1)
_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
3 -x,-y,-z,-1
4 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
Nb1 Nb -0.0007(11) 0.000(3) 0.1421(8)
Fe1 Fe 0.1645(8) 0.501(3) 0.0132(5)
Fe2 Fe 0.1722(9) 0.505(2) 0.30660(6)
O1_1 O 0.1698(16) 0.850(3) 0.084(1)
O1_2 O 0.3462(16) 0.3192(19) 0.087(1)
O1_3 O 0.4951(17) 0.825(2) 0.085(1)
O2_1 O 0.00000 0.720(4) 0.25000
O2_2 O 0.1365(12) 0.145(3) 0.25000

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
Fe1 3.83(4) 0.00000 0.00000 mx,my,mz 3.83(4)
Fe2 3.83 0.00000 0.00000 mx,my,mz    3.83

