#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:58
# Database entry: 0.93 Ca2Fe2O5
# Cif-like file for the case 0.93


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                    'Ca2 Fe2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Appl. Cryst."
_citation_journal_volume        48
_citation_page_first            273
_citation_page_last             279
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1107/S1600576714027976

loop_
_citation_author_name
"J.E. Auckett"
"G.J. McIntyre"
"M. Avdeev"
"H.D. Bruyn"
"T.T. Tan"
"S. Li"
"C.D. Ling"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NSD
cell parameters from NPD measurement
Simultaneous refinement of magnetic and atomic positions parameters (8738 reflections, R=0.06)
non-standard parent setting Pcmn
Similar models determined up to 10K.
A transition with spin reorientation at 140-60K proposed earlier in (Zhou et al., Solid State Sc. 7, 656) was not observed.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
active irrep 1-dim (i.e. equivalence between irrep and magnetic space group assignment)
weak FM component along a (Pcmn setting).
All symmetry-allowed  weak spin components that break the collinearity along the c easy axis of the prevailing AFM G-type configuration have been refined, and have significant values.
;

_parent_space_group.name_H-M_alt  'P  c  m  n'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'c,b,-a;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  'c,b,-a;0,0,0'


_space_group_magn.number_BNS  62.446
_space_group_magn.name_BNS  "P  c  m'  n'  "
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.42510
_cell_length_b                 14.77460
_cell_length_c                 5.59300
_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
5 -x+1/2,-y+1/2,z+1/2,-1
6 -x,y+1/2,-z,-1
7 x+1/2,y+1/2,-z+1/2,-1
8 x,-y+1/2,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
_atom_site_occupancy
Ca1 Ca 0.97706 0.10790 0.48088 1
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.06612 0.25000 0.94597 1
O1 O 0.76322 0.98390 0.26299 0.991(14)
O2 O 0.92741 0.14069 0.02386 1.005(3)
O3 O 0.12579 0.25000 0.59786 0.996(4)

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 -1.17(4) 0.100(11) 4.143(14) mx,my,mz
Fe2 -0.68(4) 0.0 -3.663(13) mx,0,mz

