#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/08/2021 

data_5yOhtAoR
_audit_creation_date            2021-08-19
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        33
_citation_page_first            4188
_citation_page_last             4195
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/acs.chemmater.1c01032

loop_
_citation_author_name
"H. L. Feng"
"C.-J. Kang"
"P. Manuel"
"F. Orlandi"
"Y. Su"
"J. Chen"
"Y. Tsujimoto"
"J. Hadermann"
"G. Kotliar"
"K. Yamaura"
"E. E. McCabe"
"M. Greenblatt"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  58
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+  1  1  . primary  2  .
mY2-  1  1  . primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Non-centrosymmetric MSG
The relative sign of the Ni and Os moments is chosen according to the figure of the article. This relative sign can be chosen arbitrarily, as the two possibilities correspond to domain equivalent arrangements.
An alternative non-equivalent model with a different active irrep for the Ni atoms (mY2+) could equally fit the data. From the two models the one favored by DFT calculations is proposed in the article.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps as primary: One for the Ni ordering and another one for the Os ordering.
There is no single irrep, which allows non-zero moments for both atoms. The magnetic ordering of both atoms requires at least two irreps. But the ordering of both atoms seems to take place in a single phase transition.
Polar on the plane ac
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-1/2a+1/2c;0,1/4,0'

_space_group_magn.number_BNS  7.27
_space_group_magn.name_BNS  "P_a c"
_cell_length_a             11.21910
_cell_length_b             5.57030
_cell_length_c             15.74280
_cell_angle_alpha          90.00
_cell_angle_beta           89.96
_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+3/4,-y+1/2,z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+1/2,+1 
3 x+1/2,y,z,-1 
4 x,y,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1_1 Pb 0.00150 0.51610 0.12415 0.97
Pb1_2 Pb  0.24850 0.01610 0.12585 0.97
Ni1 Ni 0.00000 0.00000 0.00000 1.
Os1 Os 0.00000 0.00000 0.25000 1.
O1_1 O 0.46765 0.98960 0.13070 0.988
O1_2 O  0.78235 0.48960 0.11930 0.988
O2_1 O 0.11575 0.28500 0.01640 0.948
O2_2 O  0.13425 0.78500 0.23360 0.948
O3_1 O 0.14315 0.76940 0.01690 1.013
O3_2 O  0.10685 0.26940 0.23310 1.013

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
Ni1 0.00000 0.00000 1.90(1)   mx,my,mz   1.90(1)
Os1 0.00000 0.00000 -0.378(2) mx,my,mz   0.378(2)

