#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:46:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179513 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/10/4341046.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_4341046
loop_
_publ_author_name
'Artini, Cristina'
'Pani, Marcella'
'Lausi, Andrea'
'Masini, Roberto'
'Costa, Giorgio A.'
_publ_section_title
;
 High Temperature Structural Study of Gd-Doped Ceria by Synchrotron X-ray
 Diffraction (673 K ≤ T ≤ 1073 K).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10140
_journal_page_last               10149
_journal_paper_doi               10.1021/ic5011242
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ce0.9 Gd0.1 O1.95'
_chemical_formula_weight         173.03
_chemical_name_common            'Ce-Gd mixed oxide'
_space_group_IT_number           206
_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                   10.94174(1)
_cell_length_b                   10.94174(1)
_cell_length_c                   10.94174(1)
_cell_measurement_temperature    1073
_cell_volume                     1309.963(2)
_diffrn_ambient_temperature      1073
_diffrn_detector                 'fast scintillator detector'
_diffrn_measurement_device_type  'Huber 4-axes X-ray diffractometer'
_diffrn_measurement_method       '2θ in the range 5-60 deg'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6890
_exptl_absorpt_coefficient_mu    26.97
_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        0.011643
_pd_meas_2theta_range_max        60.00000
_pd_meas_2theta_range_min        5.08200
_pd_meas_number_of_points        4719
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             1473
_pd_proc_2theta_range_inc        0.011643
_pd_proc_2theta_range_max        59.9807
_pd_proc_2theta_range_min        5.0627
_pd_proc_ls_prof_R_factor        5.2809
_pd_proc_ls_prof_wR_expected     5.5201
_pd_proc_ls_prof_wR_factor       6.9149
_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_goodness_of_fit_all   1.253
_refine_ls_number_parameters     83
_refine_ls_number_reflns         365
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.4959
_refine_ls_shift/su_max          0.08
_cod_data_source_file            ic5011242_si_002.cif
_cod_data_source_block           Gd10-1073
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341042--4341061.cif.
;
_cod_original_cell_volume        1309.964(3)
_cod_database_code               4341046
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       10.3130
_pd_proc_ls_prof_cwr_factor      10.0718
_pd_proc_ls_prof_cwr_expected    8.0402
_pd_proc_ls_prof_chi2            1.5692
_pd_proc_ls_prof_echi2           1.6105
#END Tags that were not found in dictionaries
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 0.2503(2) 0.00000 0.25000 0.01102(5) 0.90000 Uiso Ce
Gd1 0.2503(2) 0.00000 0.25000 0.01102(5) 0.10000 Uiso Gd
Ce2 0.00000 0.00000 0.00000 0.0111(1) 0.90000 Uiso Ce
Gd2 0.00000 0.00000 0.00000 0.0111(1) 0.10000 Uiso Gd
O1 0.132(1) 0.379(1) 0.120(2) 0.0195(5) 1.00000 Uiso O
O2 0.124(2) 0.124(2) 0.124(2) 0.0195(5) 0.972(6) 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_for_Crystallography_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_for_Crystallography_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_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
