#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:48
# Database entry: 1.178 Cu1.07Mn0.93O2
# Cif-like file for the case 1.178


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                    'Cu1 .07Mn0 .93O2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        83
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            172407
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.83.172407

loop_
_citation_author_name
"V.O. Garlea"
"A.T. Savici"
"R. Jin"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     52
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1- 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Compound with a 7% substitution of Mn by Cu, with formula Cu_1.07Mn_0.93O_2
The pure compound MnCuO2 has a different magnetic phase with k=(-1/2,1/2,1/2)  (see entry #1.57)
No triclinic strain is observed, in contrast with the pure compound.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
maximal k-symmetry (1 possible)
twin related equivalent structure with k=(1/2,1/2,0), related by the lost twofold rotation.
;

_parent_space_group.name_H-M_alt  'C  2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.0867
_cell_length_b                 5.7640
_cell_length_c                 5.8955
_cell_angle_alpha              90.00
_cell_angle_beta               104.2968
_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,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+1/4,z,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+3/4,z,+1
5 x+3/4,y+1/4,z,-1
6 x,y+1/2,z,-1
7 x+1/4,y+3/4,z,-1
8 x+1/2,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
Cu1 Cu 0.00000 0.25000 0.50000 1.00
Mn1 Mn 0.00000 0.00000 0.00000 0.932(5)
Cu2 Cu 0.00000 0.00000 0.00000 0.068
O1 O 0.20349 0.00000 0.1763 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
Mn1 1.8(2) 0.0 1.4(3) mx,my,mz

