#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570037
_publ_author_name                'Matus Mihalik et al.'
_publ_contact_author_address
'Institute of Experimental Physics SAS, Watsonova 44, Kosice, Slovakia'
_publ_contact_author_name        'Matus Mihalik'
_publ_section_title
;
 Vacancy-driven magnetism of GdMnO3+delta multiferroic compound
;
_journal_coden_ASTM              JMMM
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              171221
_journal_paper_doi               10.1016/j.jmmm.2023.171221
_journal_volume                  587
_journal_year                    2023
_chemical_formula_sum            'Gd Mn O3'
_chemical_formula_weight         260.18
_chemical_name_common            GdMnO3
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.8725(10)
_cell_length_b                   7.4312(10)
_cell_length_c                   5.3192(10)
_cell_measurement_temperature    296
_cell_measurement_theta_max      90
_cell_measurement_theta_min      20
_cell_volume                     232.13(7)
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.5
_diffrn_measurement_device_type  'Ultima IV'
_diffrn_measurement_method       θ/2'θ
_diffrn_radiation_detector       dTEX
_diffrn_radiation_source         'X-ray tube'
_diffrn_reflns_number            102
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.445
_exptl_crystal_description       powder
_geom_angle                      90.8067(5)
_geom_angle_atom_site_label_1    O1
_geom_angle_atom_site_label_2    Mn1
_geom_angle_atom_site_label_3    O2
_geom_bond_atom_site_label_1     O1
_geom_bond_atom_site_label_2     Mn1
_geom_bond_distance              1.9953(3)
_refine_ls_goodness_of_fit_all   0.5993
_refine_ls_R_I_factor            0.01625
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            GdMnO3-Ar-start.cif
_cod_data_source_block           13K
_cod_depositor_comments
;

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Gd4 Mn4 O12'
_cod_original_formula_weight         1040.74
_cod_original_formula_units_Z            1
_cod_original_cell_volume        232.128410
_cod_database_code               1570037
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Gd1 1.0 0.079890 0.250000 0.982510 Uani 0.002933 Gd
Mn1 1.0 0.000000 0.000000 0.500000 Uani 0.001933 Mn
O1 1.0 0.445180 0.250000 0.122740 Uani 0.003337 O
O2 1.0 0.150160 0.550530 0.231300 Uani 0.003733 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Gd1 0.00250 0.00260 0.00370 -0.00040 0.00000 0.00000
Mn1 0.00311 0.00129 0.00140 0.00090 0.00071 0.00010
O1 0.00400 0.00101 0.00500 -0.00100 0.00000 0.00000
O2 0.00330 0.00380 0.00410 0.00141 -0.00071 0.00020
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CoK\a~1~ 1.789
CoK\a~2~ 1.793
