#------------------------------------------------------------------------------
#$Date: 2016-01-25 02:46:24 +0100 (lun 25 de ene de 2016) $
#$Revision: 174996 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/74/2107450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107450
loop_
_publ_author_name
'Marin, Riccardo'
'Sponchia, Gabriele'
'Back, Michele'
'Riello, Pietro'
_publ_section_title
;
 Determining europium compositional fluctuations in partially stabilized
 zirconia nanopowders: a non-line-broadening-based method
;
_journal_coeditor_code           WF5122
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615021083
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'Eu0.04 O1.98 Zr0.96'
_chemical_formula_weight         125.33
_chemical_name_common            zirconia
_chemical_name_systematic        ' zirconium dioxide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c'
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   3.6059(2)
_cell_length_b                   3.6059(2)
_cell_length_c                   5.1838(4)
_cell_measurement_temperature    293
_cell_volume                     67.402(7)
_diffrn_ambient_temperature      293
_diffrn_detector
'proportional with pulse height discriminator'
_diffrn_measurement_device_type  'Philips PW 1319'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        15
_pd_meas_number_of_points        1701
_pd_meas_scan_method             step
_pd_prep_temperature             1273
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        15
_pd_proc_ls_background_function  'square polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0478
_pd_proc_ls_prof_wR_factor       0.0656
_pd_proc_wavelength              1.540562
_pd_spec_mounting                ' '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.69
_refine_ls_number_parameters     24
_cod_data_source_file            wf5122sup1.cif
_cod_data_source_block           ZE3_tetr
_cod_original_cell_volume        67.40(1)
_cod_original_formula_sum        'Zr0.96 Eu0.04 O1.98'
_cod_database_code               2107450
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y+1/2,x,z+1/2
3 -x+1/2,-y+1/2,z
4 y,-x+1/2,z+1/2
5 x+1/2,-y,-z
6 y+1/2,x+1/2,-z+1/2
7 -x,y+1/2,-z
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y-1/2,-x,-z-1/2
11 x-1/2,y-1/2,-z
12 -y,x-1/2,-z-1/2
13 -x-1/2,y,z
14 -y-1/2,-x-1/2,z-1/2
15 x,-y-1/2,z
16 y,x,z-1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zr .75 .25 .25 .957 2
Eu .75 .25 .25 .043 2
O .75 .25 .044(4) 1.00 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -.314 2.245 'as tabulated in DBWS9600 program'
Eu Eu -7.718 11.276 'as tabulated in DBWS9600 program'
O O .047 .032 'as tabulated in DBWS9600 program'
loop_
_audit_conform_dict_name
_audit_conform_dict_location
cif_core.dic ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic ftp://ftp.iucr.org/pub/cif_pd.dic
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439

_cod_database_fobs_code 2107450
