#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-07
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        98
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134416
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.98.134416

loop_
_citation_author_name
"J. Liu"
"J. Wang"
"J. Sheng"
"F. Ye"
"K.M. Taddei"
"J.A. Fernandez-Baca"
"W. Luo"
"G.-A. Sun"
"Z.-C. Wang"
"H. Jiang"
"G.-H. Cao"
"W. Bao"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  291
_experiment_temperature  4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5+  2  2  general  primary  4  .
mX2+  2  1    .      primary  2  .
mX1+  2  1    .      secondary 1  no

_exptl_crystal_magnetic_properties_details
;
NPD
Between 590K and 291K only the Cr2 site is magnetically ordered with the moments along z. Below 291K Cr1 also orders with a different propagation vector and a spin flip of the direction of the Cr2 moments also takes place.
Described in an oblique unit cell with respect to the parent tetragonal one.
;

_active_magnetic_irreps_details
;
2k magnetic structure
k maximal symmetry
Two irreps as primary. One for the ordering of Cr2 and another for the order of Cr1.
The Cr2 spin arrangement according to the M5+ irrep, although allowed by the MSG to be along a general direction of the irrep is restricted to a special direction, maintaining the relative collinear ordering observed in the magnetic phase above 291K.
The irrep mX2+ has two k-vectors in its star. The possibility of a 2k spin arrangement of the Cr1 moments according to this primary irrep, which could equally fit the data and would result in a MSG of type I allowing weak FM was apparently not considered in the original article.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]
k2 [1/2 1/2 0]

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



_space_group_magn.number_BNS  14.84
_space_group_magn.name_BNS  "P_C 2_1/c"
_cell_length_a             5.65530
_cell_length_b             5.65530
_cell_length_c             18.71510
_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,z+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,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,y+1/2,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr1 Sr 0.50000 0.50000 0.41130
As1 As 0.50000 0.50000 0.83080
Cr1 Cr 0.50000 0.50000 0.00000
Cr2_1 Cr 0.25000 0.75000 0.25000
Cr2_2 Cr 0.75000 0.75000 0.75000
O1_1 O 0.25000 0.75000 0.00000
O1_2 O 0.75000 0.75000 0.00000

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
Cr1 0.00000 0.00000 3.10(6) mx,my,mz  3.10(6)
Cr2_1 -1.55 -1.55 0.00000 mx,my,0     2.19(4)
Cr2_2 1.55 1.55 0.00000 mx,my,0       2.19


