#------------------------------------------------------------------------------
#$Date: 2021-05-31 10:33:57 +0200 (lun 31 de may de 2021) $
#$Revision: 265628 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/29/1562993.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_1562993
loop_
_publ_author_name
'Artini, Cristina'
'Costa, Giorgio A.'
'Pani, Marcella'
'Lausi, Andrea'
'Plaisier, Jasper'
_publ_section_title
;
 Structural characterization of the CeO2/Gd2O3 mixed system by synchrotron
 X-ray diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              24
_journal_page_last               28
_journal_paper_doi               10.1016/j.jssc.2012.01.056
_journal_volume                  190
_journal_year                    2012
_chemical_formula_moiety         '0.6(Ce O2), 0.2(Gd2 O3)'
_chemical_formula_sum            'Ce0.6 Gd0.4 O1.8'
_chemical_formula_weight         175.77
_chemical_name_common            'Ce-Gd mixed oxide'
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            32
_cell_length_a                   10.8678(1)
_cell_length_b                   10.8678(1)
_cell_length_c                   10.8678(1)
_cell_measurement_temperature    298
_cell_volume                     1283.59(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'fast scintillator detector'
_diffrn_measurement_device_type  'Huber 4-axes X-ray diffractometer'
_diffrn_measurement_method       '2θ in the range 5-55 deg'
_diffrn_radiation_probe          x-rays
_diffrn_radiation_wavelength     0.6890
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    30.39
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_instr_location
; 
 powder diffraction beamline (MCX) of the Elettra synchrotron radiation 
 facility located in Trieste, Italy
;
_pd_meas_2theta_range_inc        0.006081
_pd_meas_2theta_range_max        55.00000
_pd_meas_2theta_range_min        5.04190
_pd_meas_number_of_points        8217
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.006081
_pd_proc_2theta_range_max        54.9829
_pd_proc_2theta_range_min        5.0248
_pd_proc_ls_background_function  '6-coefficients polynomial function'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        10.2935
_pd_proc_ls_prof_wR_expected     11.2372
_pd_proc_ls_prof_wR_factor       15.1397
_pd_proc_wavelength              0.689000
_pd_spec_mounting
'borosilicate capillary tube with inner diameter of 0.5 mm'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              0.5
_refine_ls_number_parameters     20
_refine_ls_number_reflns         285
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.0513
_cod_data_source_file            JSSC-2012-190-24.cif
_cod_data_source_block           C4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1283.590(14)
_cod_original_formula_sum        'Ce0.6 Gd0.4 O1.80'
_cod_database_code               1562993
_pd_proc_ls_prof_cr_factor       16.4682
_pd_proc_ls_prof_cwr_factor      20.0757
_pd_proc_ls_prof_cwr_expected    14.9008
_pd_proc_ls_prof_chi2            1.8152
_pd_proc_ls_prof_echi2           1.8477
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
y,z,x
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
z,x,y
-z,x+1/2,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-x,-y,-z
-x+1/2,y+1/2,z
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-y,-z,-x
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
-z,-x,-y
z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
x+1/2,y+1/2,z+1/2
x,-y,-z+1/2
-x+1/2,y,-z
-x,-y+1/2,z
y+1/2,z+1/2,x+1/2
-y,-z+1/2,x
y,-z,-x+1/2
-y+1/2,z,-x
z+1/2,x+1/2,y+1/2
-z+1/2,x,-y
-z,-x+1/2,y
z,-x,-y+1/2
-x+1/2,-y+1/2,-z+1/2
-x,y,z+1/2
x+1/2,-y,z
x,y+1/2,-z
-y+1/2,-z+1/2,-x+1/2
y,z+1/2,-x
-y,z,x+1/2
y+1/2,-z,x
-z+1/2,-x+1/2,-y+1/2
z+1/2,-x,y
z,x+1/2,-y
-z,x,y+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ce1 0.26102(9) 0.00000 0.25000 0.0077(1) 0.6 Uiso Ce
Gd1 0.26102(9) 0.00000 0.25000 0.0077(1) 0.4 Uiso Gd
Ce2 0.00000 0.00000 0.00000 0.0077(1) 0.6 Uiso Ce
Gd2 0.00000 0.00000 0.00000 0.0077(1) 0.4 Uiso Gd
O1 0.1131(12) 0.3689(10) 0.1345(15) 0.0077(1) 1.0 Uiso O
O2 0.12500 0.12500 0.12500 0.0077(1) 0.65(2) Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ce 21.16710 2.81219 19.76950 0.22684 11.85130 17.60830 3.33049 127.11300
1.86264 -0.56400 2.63200
'International Tables Vol. C (1991), Tables 6.1.1.4 and 6.1.1.5'
gd 25.07090 2.25341 19.07980 0.18195 13.85180 12.93310 3.54545 101.39799
2.41960 -0.56400 3.90400
'International Tables Vol. C (1991), Tables 6.1.1.4 and 6.1.1.5'
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
'International Tables Vol. C (1991), Tables 6.1.1.4 and 6.1.1.5'
