#------------------------------------------------------------------------------
#$Date: 2021-04-21 09:52:39 +0200 (Wed 21 de Apr de 2021) $
#$Revision: 264357 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/19/1561949.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_1561949
_publ_author_name                'Matus Mihalik'
_publ_contact_author_address
'Institute of Experimental Physics SAS, Watsonova 44, Kosice, Slovakia'
_publ_contact_author_name        'Matus Mihalik'
_publ_section_title
;
 Cooperative Jahn-Teller effect in NdMn1-xFexO3 (0 <= x <= 0.2)
;
_journal_coden_ASTM              JALCOM
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              157612
_journal_paper_doi               10.1016/j.jallcom.2020.157612
_journal_volume                  857
_journal_year                    2021
_chemical_formula_sum            'Fe0.8 Mn3.2 Nd4 O12'
_chemical_formula_weight         989.43
_chemical_name_common            NdMn0.8Fe0.2O3
_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            1
_cell_length_a                   5.6046(10)
_cell_length_b                   7.8383(10)
_cell_length_c                   5.5186(10)
_cell_measurement_temperature    1273
_cell_measurement_theta_max      90
_cell_measurement_theta_min      15
_cell_volume                     242.44(7)
_diffrn_ambient_temperature      1273
_diffrn_measured_fraction_theta_full 0.5
_diffrn_measurement_device_type  'Ultima IV (Rigaku)'
_diffrn_measurement_method       θ/2'θ
_diffrn_radiation_detector       D/TEX
_diffrn_radiation_source         'X-ray tube'
_diffrn_reflns_number            112
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.777
_exptl_crystal_description       powder
_geom_angle                      76.446(3)
_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              2.0328(3)
_refine_ls_goodness_of_fit_all   1.151
_refine_ls_R_I_factor            0.0322
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            NdMn08Fe02O3_1273K_air.cif
_cod_data_source_block           1273_air
_cod_original_cell_volume        242.4(1)
_cod_original_formula_sum        'Fe0.80 Mn3.20 Nd4 O12'
_cod_database_code               1561949
_exptl_atmosphere                air
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_type_symbol
_atom_site_U_iso_or_equiv
Nd1 1.0 0.040(1) 0.250000 0.989(1) Nd 0.0
Mn1 0.8000 0.000000 0.000000 0.500000 Mn 0.0
Fe1 0.2000 0.000000 0.000000 0.500000 Fe 0.0
O1 1.0 0.455(1) 0.250000 0.087(1) O 0.0
O2 1.0 0.301(1) 0.037(1) 0.727(1) O 0.0
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
