# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 25/02/2018 18:07:37

data_5yOhtAoR
_audit_creation_date            2018-02-25
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174431
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.174431

loop_
_citation_author_name
"A. Sazonov"
"V. Hutanu"
"M. Meven"
"G. Roth"
"H. Murakawa"
"Y. Tokura"
"V.K. Guduru"
"L.C.J.M. Peters"
"U. Zeitler"
"L.F. Kiss"
"D. Szaller"
"B. Nafradi"
"I. Kezsmarki"




_atomic_positions_source_database_code_ICSD  ?
_atomic_positions_source_other               "Acta Crystallogr. B 72, 126 (2016)"

_transition_temperature  5.7
_experiment_temperature  2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5  2  2  special  primary  2  .
mDT1  4  2  special  secondary 3 no
mDT2  4  2  special  secondary 3 no
mSM1  4  2  special  secondary 3 no
mSM2  4  2  special  secondary 3 no

_exptl_crystal_magnetic_properties_details
;
Single crystal ND
Positional structure from a measurement at 10K (see reference), except for the positions of the magnetic sites that are reported with the magnetic model.
At higher temperatures the paramagnetic state exhibits several phases: a parent P-42_1m phase, an incomensurate phase and a lock-in phase below 270-160K with SG P2_12_12 and a 3x3x1 supercell.
90º degrees related domains are reported.
;

_active_magnetic_irreps_details
;
1k magnetic structure
The high temperature phase with SG P-42_1m is taken here as parent phase for the representational analysis.
The irrep decomposition of the structure therefore includes non-magnetic irreps that are not listed here. The propagation vector given above refers to the spin arrangement. The presence of the structural modulation allows the presence of non-zero magnetic propagation vectors, as induced secondary harmonics: DT ((0,1/3,0),(1/3,0,0)) and SM ((1/3,1/3,0), (1/3,-1/3,0)). Their amplitudes are however negligible.
The refinement of a model with all symmetry-allowed spin parameters set free yielded deviations smaller than the standard deviations from the present simpler model, which is constrained to the compatible k=0 magnetic irrep (along a special direction). The role of this irrep can be considered primary when considered together with the structural modulation that reduces the SG to P2_12_12.
;

_parent_space_group.name_H-M_alt  'P  -4  2_1  m'
_parent_space_group.IT_number                       113
_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  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  18.19
_space_group_magn.name_BNS  "P  2_12_1'2'"
_cell_length_a             23.52000
_cell_length_b             23.52000
_cell_length_c             5.03000
_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+1/2,-z,+1
3 x+1/2,-y+1/2,-z,-1
4 -x,-y,z,-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
Ca1 Ca 0.10860 0.05270 0.50300
Ca2 Ca 0.11450 0.39230 0.49000
Ca3 Ca 0.05540 0.22450 0.49900
Ca4 Ca 0.27460 0.11140 0.51500
Ca5 Ca 0.26770 0.45110 0.47500
Ca6 Ca 0.21530 0.26640 0.51900
Ca7 Ca 0.44090 0.05250 0.51700
Ca8 Ca 0.45050 0.39730 0.51600
Ca9 Ca 0.40280 0.21150 0.49200
Co1 Co 0.00000 0.00000 0.001
Co2 Co 0.0066 0.3352 0.017
Co3 Co 0.1628 0.1636 -0.006
Co4 Co 0.3336 0.0018 0.015
Co5 Co 0.3340 0.3313 0.0017
Si1 Si 0.04180 0.12140 0.93400
Si2 Si 0.05060 0.45680 0.92000
Si3 Si 0.12410 0.28620 0.08100
Si4 Si 0.21240 0.04110 0.07100
Si5 Si 0.21600 0.38120 0.03200
Si6 Si 0.28270 0.20810 0.96300
Si7 Si 0.38270 0.12340 0.94400
Si8 Si 0.38300 0.45490 0.93500
Si9 Si 0.45200 0.28110 0.05600
O1 O 0.99170 0.16470 0.82200
O2 O 0.17400 0.98540 0.17420
O3 O 0.17970 0.32650 0.17240
O4 O 0.34010 0.17580 0.83600
O5 O 0.00000 0.50000 0.79500
O6 O 0.04230 0.11830 0.24500
O7 O 0.05050 0.45820 0.23540
O8 O 0.12470 0.28220 0.75100
O9 O 0.21650 0.04360 0.75400
O10 O 0.20800 0.38470 0.72200
O11 O 0.27760 0.20320 0.27380
O12 O 0.38630 0.12090 0.25800
O13 O 0.38620 0.45840 0.26300
O14 O 0.46240 0.27600 0.74430
O15 O 0.02500 0.06200 0.77100
O16 O 0.09860 0.14350 0.77300
O17 O 0.03420 0.39550 0.77700
O18 O 0.10390 0.47980 0.75350
O19 O 0.13880 0.22660 0.22490
O20 O 0.07110 0.31250 0.22390
O21 O 0.18260 0.09530 0.22390
O22 O 0.27130 0.03010 0.23000
O23 O 0.18640 0.43570 0.20640
O24 O 0.27790 0.37940 0.17060
O25 O 0.28700 0.27280 0.83380
O26 O 0.23010 0.17990 0.79530
O27 O 0.35620 0.06740 0.79150
O28 O 0.44030 0.13710 0.78770
O29 O 0.38090 0.38790 0.83100
O30 O 0.43500 0.48210 0.78200
O31 O 0.48410 0.22760 0.21850
O32 O 0.39180 0.28310 0.18090

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Co1 2.79(1) -0.07(6) 0.00000 mx,my,0
Co2 2.79000 -0.07 0.00000 mx,my,mz
Co3 -2.79000 -0.07 0.00000 mx,my,mz
Co4 2.79000 -0.07 0.00000 mx,my,mz
Co5 2.79000 -0.07 0.00000 mx,my,mz


