#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:02:52
# Database entry: 0.151 Tm2Mn2O7
# Cif-like file for the case 0.151


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Tm2 Mn2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg.Chem."
_citation_journal_volume        54
_citation_page_first            9092
_citation_page_last             9097
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1021/acs.inorgchem.5b01498

loop_
_citation_author_name
"E. Pomjakushina"
"V. Pomjakushin"
"K. Rolfs"
"J. Karpinski"
"K. Conder"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     25
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 3 3 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Tm and Mn occupy positions (16c),(16d), which can be swapped provided that the oxygen positions are accordingly modified. As a consequence the assignment of the moments to Tm and Mn atoms is somehow arbitrary, the two possible choices beeing undistinguishable.
A transformation of the cubic parent basis has been done in order to describe the structure in the standard setting of the tetragonal MSG.
Mn and Tm positions have been interchanged with respect to those listed in Table I of the article to be consistent with the oxygen positions.
A small tetragonal lattice strain due to the magnetic ordering is detected, but is not included in the unit cell used of the refined model.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry  (6 possible). The requirement of being a MSG allowing FM reduces them to two.
3-dim active irrep. The MSG is one of its epikernels/isotropy subgroups of maximal symmetry.
;

_parent_space_group.name_H-M_alt  'F  d  -3m'
_parent_space_group.IT_number                       227
_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  'b/2-c/2,b/2+c/2,a;0,1/4,-1/4'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  141.557
_space_group_magn.name_BNS  "I  4_1/a  m'  d'  "
_space_group_magn.point_group_name  "4/mm'm'"
_space_group_magn.point_group_number  "15.6.58"
_cell_length_a                 6.96471
_cell_length_b                 6.96471
_cell_length_c                 9.84959
_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,-y+1/2,z,+1
3 -y+1/4,x+3/4,z+1/4,+1
4 y+3/4,-x+3/4,z+1/4,+1
5 -x,-y,-z,+1
6 x,y+1/2,-z,+1
7 y+3/4,-x+1/4,-z+3/4,+1
8 -y+1/4,x+1/4,-z+3/4,+1
9 x,-y,-z,-1
10 -x,y+1/2,-z,-1
11 -y+1/4,-x+1/4,-z+3/4,-1
12 y+3/4,x+1/4,-z+3/4,-1
13 -x,y,z,-1
14 x,-y+1/2,z,-1
15 y+3/4,x+3/4,z+1/4,-1
16 -y+1/4,-x+3/4,z+1/4,-1
17 x+1/2,y+1/2,z+1/2,+1
18 -x+1/2,-y,z+1/2,+1
19 -y+3/4,x+1/4,z+3/4,+1
20 y+1/4,-x+1/4,z+3/4,+1
21 -x+1/2,-y+1/2,-z+1/2,+1
22 x+1/2,y,-z+1/2,+1
23 y+1/4,-x+3/4,-z+1/4,+1
24 -y+3/4,x+3/4,-z+1/4,+1
25 x+1/2,-y+1/2,-z+1/2,-1
26 -x+1/2,y,-z+1/2,-1
27 -y+3/4,-x+3/4,-z+1/4,-1
28 y+1/4,x+3/4,-z+1/4,-1
29 -x+1/2,y+1/2,z+1/2,-1
30 x+1/2,-y,z+1/2,-1
31 y+1/4,x+1/4,z+3/4,-1
32 -y+3/4,-x+1/4,z+3/4,-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
Mn_1 Mn 0.00000 0.00000 0.00000 1
Tm_1 Tm 0.00000 0.00000 0.50000 1
O1_1 O 0.00000 0.25000 0.37500 1
O2_1 O 0.00000 0.25000 0.07940 1
O2_2 O 0.20440 0.45440 0.87500 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
Mn_1 0.0 0.81(5) 1.66(4) 0,my,mz
Tm_1 0.0 -0.05(5) 2.31(5) 0,my,mz

