#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/31/2021

data_5yOhtAoR
_audit_creation_date            2021-10-31
_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                    "Mn5 P4 O20 D10"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Symmetry"
_citation_journal_volume        13
_citation_page_first            .
_citation_page_last             .
_citation_article_id            1688
_citation_year                  2021
_citation_DOI                   10.3390/sym13091688

loop_
_citation_author_name
"S. Park"
"A. Hartl"
"D. Sheptyakov"
"M. Hoelzel"
"A. Arauzo"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     1.86
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB1(k1) 2 1 general primary  15 .
Y2-(k2) 1 1 . primary 58 .
mB1(k1+k2) 2 1 special secondary 15 ?

_exptl_crystal_magnetic_properties_details
;
NPD
Fully deuterated material
Between 6.17K and 1.86K the system is ferrimagnetic with MSG C2'/c' (see other entries in this database), with C2/c being the parent space group. The C centering of the parent phase is argued in the paper to be broken in the MSSG of the magnetic structure by the presence of the incommensurate spin modulation reducing the average space group of the modulated structure to P2_1/c, but this is not correct: the C centering is always mantained in the MSSGS by a spin modulation according to the reported propagation vector. The structural modulation breaking the C centering of the parent phase, which is present in the proposed magnetic structure, cannot therefore be justified as an induced effect of the magnetic ordering, as pretended in the paper. This structural distortion, if present, must be due to some additional independent mechanism.
The figure of the structure in the paper is not consistent with the reported propagation vector.
Range of moment magnitudes in the Mn moment modulations:
Mn1: 3.38-4.46; Mn2_1: 1.19-2.24; Mn2_2: 4.31-5.51; Mn3_1: 3.25-2.96; Mn3_2: 0.00-3.96
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
The model includes an independent structural distortion according to the irrep Y2- with wave vector (1,0,0), reducing the average space group to P2_1/c, from the ferrimagnetic structure that is reported at 3.4K, with MSG C2'/c'.
The MSSG allows a secondary irrep according to a wave vector k1+k2, where k1 is the wave vector of the primary modulation and k2 that of the structural modulation. Both wave vectors, k1 and k1+k2, become equivalent under the MSSG description, and the relative weight of the second one is not specified in this description.
;

_parent_space_group.name_H-M_alt  "C 2/c"
_parent_space_group.IT_number             15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.522(2) 0.00000 0.055(1)

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "P2_1/c1'(a,0,g)00s"
_space_group.magn_point_group_name  "2/m1'"
_space_group.magn_point_group_number  5.2.13
_cell_length_a                 17.5715(5)
_cell_length_b                 9.1185(3)
_cell_length_c                 9.4931(3)
_cell_angle_alpha              90.00000
_cell_angle_beta               96.391(1)
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,x2+1/2,-x3+1/2,-x4,+1
3 -x1,-x2,-x3,-x4,+1
4 x1,-x2+1/2,x3+1/2,x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.72720 0.85200 0.74500 1.0000
Mn2_1 Mn 0.42670 0.66200 0.28900 1.0000
Mn2_2 Mn 0.93690 0.134  0.33700 1.0000
Mn3_1 Mn 0.42800 0.25300 0.37400 1.0000
Mn3_2 Mn 0.91970 0.78800 0.35300 1.0000
P1_1 P 0.33340 0.45100 0.09000 1.0000
P1_2 P 0.82980 0.93500 0.08300 1.0000
P2_1 P 0.59150 0.48900 0.38300 1.0000
P2_2 P 0.08880 0.98400 0.36400 1.0000
O1_1 O 0.26740 0.54000 0.08700 1.0000
O1_2 O 0.75280 0.03200 0.07700 1.0000
O2_1 O 0.32220 0.31300 0.20500 1.0000
O2_2 O 0.83510 0.83400 0.19500 1.0000
O3_1 O 0.41320 0.51000 0.13500 1.0000
O3_2 O 0.90100 0.03100 0.12900 1.0000
O4_1 O 0.66310 0.63100 0.05600 1.0000
O4_2 O 0.16880 0.14800 0.06300 1.0000
O5_1 O 0.41880 0.49100 0.46700 1.0000
O5_2 O 0.91380 0.98000 0.46700 1.0000
O6_1 O 0.55090 0.35000 0.33000 1.0000
O6_2 O 0.04540 0.84500 0.33500 1.0000
O7_1 O 0.54950 0.60900 0.29000 1.0000
O7_2 O 0.04660 0.12800 0.28100 1.0000
O8_1 O 0.67900 0.48100 0.33800 1.0000
O8_2 O 0.17140 0.98900 0.35500 1.0000
O9_1 O 0.50820 0.31900 0.02400 1.0000
O9_2 O 0.01330 0.83200 0.03700 1.0000
O10_1 O 0.66800 0.27600 0.14900 1.0000
O10_2 O 0.17570 0.74200 0.13700 1.0000
D1_1 D 0.22440 0.51800 -0.00230 1.0000
D1_2 D 0.72640 0.02600 -0.02300 1.0000
D2_1 D 0.53980 0.39000 -0.02210 1.0000
D2_2 D 0.05480 0.87100 -0.02300 1.0000
D3_1 D 0.48000 0.41300 0.08100 1.0000
D3_2 D 0.99210 0.89100 0.08500 1.0000
D4_1 D 0.70800 0.21400 0.13300 1.0000
D4_2 D 0.22650 0.69100 0.14100 1.0000
D5_1 D 0.68300 0.36200 0.23120 1.0000
D5_2 D 0.18320 0.82100 0.19970 1.0000

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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Mn2_1 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Mn2_2 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Mn3_1 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Mn3_2 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Mn1 x 1 0.00000 4.1(2) Mxc1 Mxs1
Mn1 y 1 0.00000 0.00000 Myc1 Mys1
Mn1 z 1 7.0(3)  5.2(3) Mzc1 Mzs1
Mn2_1 x 1 0.00000 1.9(2) Mxc1 Mxs1
Mn2_1 y 1 0.00000 1.3(3) Myc1 Mys1
Mn2_1 z 1 0.00000 0.00000 Mzc1 Mzs1
Mn2_2 x 1 1.3(3) 3.9(2) Mxc1 Mxs1
Mn2_2 y 1 2.4(1) 3.2(4) Myc1 Mys1
Mn2_2 z 1 3.5(3) -5.1(3) Mzc1 Mzs1
Mn3_1 x 1 2.9(3) 0.00000 Mxc1 Mxs1
Mn3_1 y 1 2.2(1) 0.00000 Myc1 Mys1
Mn3_1 z 1 -2.6(3) -3.6(3) Mzc1 Mzs1
Mn3_2 x 1 0.00000 0.00000 Mxc1 Mxs1
Mn3_2 y 1 0.00000 3.0(3) Myc1 Mys1
Mn3_2 z 1 0.00000 5.7(3) Mzc1 Mzs1

