#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:35:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1298 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000076.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_4000076
loop_
_publ_author_name
'Achary, S. Nagabhusan'
'Sali, Sanjay K.'
'Kulkarni, Narendra K.'
'Krishna, P. Siva Ram'
'Shinde, Anil B.'
'Tyagi, Avesh K.'
_publ_section_title
;
 Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases
 in Ce2O3/CeO2−ZrO2Pyrochlores
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5848
_journal_page_last               5859
_journal_paper_doi               10.1021/cm902450q
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_analytical     'Ce2 Zr2 O7.5'
_chemical_formula_moiety         'Ce2 Zr2 O7.5'
_chemical_formula_structural     'Ce2 Zr2 O7.5'
_chemical_formula_sum            'Ce4 O15.02 Zr4'
_chemical_formula_weight         1165.73
_chemical_name_common            'Cerium zirconate'
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_audit_creation_date             2009-05-07T22:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-07T22:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.61007(23)
_cell_length_b                   10.61007
_cell_length_c                   10.61007
_cell_volume                     1194.41(3)
_computing_molecular_graphics    ATOMS62
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.249
_diffrn_source                   Reactor
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    6.48
_pd_block_id                     2009-05-07T22:58|CE2ZR2O75|SNA|Dhruva
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Gray
_pd_instr_location
' Dhruva Reseach Reactor, Bhabha Atomic Research Centre'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        138.6
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        2653
_pd_meas_scan_method             Step
_pd_phase_name                   'from F:/Ce2Zr2o7/Sali-2/75/gs/CE2ZR2O75.EXP'
_pd_prep_pressure                1
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        138.6
_pd_proc_2theta_range_min        6.0
_pd_proc_info_datetime           2009-05-07T22:58:23
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    552.461     2:    92.2619     3:   -2.11361     4:    29.8823    
      5:   -1.43423     6:   -7.70385     7:   -3.26890     8:   -10.6446    
      9:   -1.68967    10:    7.35041    11:    1.35018    12:    8.34477    
     13:  -0.454113    14:   -7.00338    15:    4.64243    16:    4.11088    
;
_pd_proc_ls_peak_cutoff          0.00800
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   = 2095.600 #2(GV)   = ******** #3(GW)   =  510.357
 #4(LX)   =    0.000 #5(LY)   =   30.821 #6(trns) =    0.000
 #7(asym) =   0.2205 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0080 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0441
_pd_proc_ls_prof_wR_expected     0.0351
_pd_proc_ls_prof_wR_factor       0.0587
_pd_proc_number_of_points        2653
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04246
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.670
_reflns_d_resolution_low         6.126
_reflns_limit_h_max              16
_reflns_limit_h_min              1
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             143
_cod_data_source_file            cm902450q_si_002.cif
_cod_data_source_block           CE2ZR2O75_publ
_cod_original_cell_volume        1194.41(8)
_cod_database_code               4000076
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +y,-x,-z
5 -z,+y,-x
6 -x,-z,+y
7 -x,-y,+z
8 -z,+x,-y
9 -y,-z,+x
10 +x,-y,-z
11 +z,-x,-y
12 -y,+z,-x
13 -y,+x,-z
14 -z,-y,+x
15 +x,-z,-y
16 +x,+z,+y
17 +y,+x,+z
18 +z,+y,+x
19 +y,-z,-x
20 -y,-x,+z
21 +z,-y,-x
22 -x,+z,-y
23 -x,+y,-z
24 -z,-x,+y
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +y,-x+1/2,-z+1/2
105 -z,+y+1/2,-x+1/2
106 -x,-z+1/2,+y+1/2
107 -x,-y+1/2,+z+1/2
108 -z,+x+1/2,-y+1/2
109 -y,-z+1/2,+x+1/2
110 +x,-y+1/2,-z+1/2
111 +z,-x+1/2,-y+1/2
112 -y,+z+1/2,-x+1/2
113 -y,+x+1/2,-z+1/2
114 -z,-y+1/2,+x+1/2
115 +x,-z+1/2,-y+1/2
116 +x,+z+1/2,+y+1/2
117 +y,+x+1/2,+z+1/2
118 +z,+y+1/2,+x+1/2
119 +y,-z+1/2,-x+1/2
120 -y,-x+1/2,+z+1/2
121 +z,-y+1/2,-x+1/2
122 -x,+z+1/2,-y+1/2
123 -x,+y+1/2,-z+1/2
124 -z,-x+1/2,+y+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +y+1/2,-x,-z+1/2
205 -z+1/2,+y,-x+1/2
206 -x+1/2,-z,+y+1/2
207 -x+1/2,-y,+z+1/2
208 -z+1/2,+x,-y+1/2
209 -y+1/2,-z,+x+1/2
210 +x+1/2,-y,-z+1/2
211 +z+1/2,-x,-y+1/2
212 -y+1/2,+z,-x+1/2
213 -y+1/2,+x,-z+1/2
214 -z+1/2,-y,+x+1/2
215 +x+1/2,-z,-y+1/2
216 +x+1/2,+z,+y+1/2
217 +y+1/2,+x,+z+1/2
218 +z+1/2,+y,+x+1/2
219 +y+1/2,-z,-x+1/2
220 -y+1/2,-x,+z+1/2
221 +z+1/2,-y,-x+1/2
222 -x+1/2,+z,-y+1/2
223 -x+1/2,+y,-z+1/2
224 -z+1/2,-x,+y+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +y+1/2,-x+1/2,-z
305 -z+1/2,+y+1/2,-x
306 -x+1/2,-z+1/2,+y
307 -x+1/2,-y+1/2,+z
308 -z+1/2,+x+1/2,-y
309 -y+1/2,-z+1/2,+x
310 +x+1/2,-y+1/2,-z
311 +z+1/2,-x+1/2,-y
312 -y+1/2,+z+1/2,-x
313 -y+1/2,+x+1/2,-z
314 -z+1/2,-y+1/2,+x
315 +x+1/2,-z+1/2,-y
316 +x+1/2,+z+1/2,+y
317 +y+1/2,+x+1/2,+z
318 +z+1/2,+y+1/2,+x
319 +y+1/2,-z+1/2,-x
320 -y+1/2,-x+1/2,+z
321 +z+1/2,-y+1/2,-x
322 -x+1/2,+z+1/2,-y
323 -x+1/2,+y+1/2,-z
324 -z+1/2,-x+1/2,+y
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ce Ce1 0.12813(28) 0.12813(28) 0.12813(28) 1.0 Uiso 0.00573(34) 16
Zr Zr1 0.62894(22) 0.62894(22) 0.62894(22) 1.0 Uiso 0.00573(34) 16
O O1 0.28181(29) 0.0 0.0 1.0 Uiso 0.0091(4) 24
O O2 0.5074(6) 0.25 0.25 0.96431 Uiso 0.0091(4) 24
O O3 0.0 0.0 0.0 1.0 Uiso 0.0092(4) 4
O O4 0.5 0.5 0.5 0.50354 Uiso 0.0092(4) 4
O O5 0.25 0.25 0.25 0.9704 Uiso 0.0092(4) 4
O O6 0.75 0.75 0.75 0.764 Uiso 0.0092(4) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Ce+4 16.0 0.4840 International_Tables_Vol_C
Zr+4 16.0 0.7160 International_Tables_Vol_C
O 60.095 0.5805 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O1 114.00(10) 1_555 . 2_555 N
O1 Ce1 O1 114.00(10) 1_555 . 3_555 N
O1 Ce1 O2 66.85(4) 1_555 . 104_555 N
O1 Ce1 O2 66.85(4) 1_555 . 119_555 N
O1 Ce1 O2 177.88(29) 1_555 . 222_555 N
O1 Ce1 O3 75.57(13) 1_555 . 1_555 N
O1 Ce1 O5 104.43(13) 1_555 . 1_555 N
O1 Ce1 O1 114.00(10) 2_555 . 3_555 N
O1 Ce1 O2 177.88(29) 2_555 . 104_555 N
O1 Ce1 O2 66.85(4) 2_555 . 119_555 N
O1 Ce1 O2 66.85(4) 2_555 . 222_555 N
O1 Ce1 O3 75.57(13) 2_555 . 1_555 N
O1 Ce1 O5 104.43(13) 2_555 . 1_555 N
O1 Ce1 O2 66.85(4) 3_555 . 104_555 N
O1 Ce1 O2 177.88(29) 3_555 . 119_555 N
O1 Ce1 O2 66.85(4) 3_555 . 222_555 N
O1 Ce1 O3 75.57(13) 3_555 . 1_555 N
O1 Ce1 O5 104.43(13) 3_555 . 1_555 N
O2 Ce1 O2 112.22(16) 104_555 . 119_555 N
O2 Ce1 O2 112.22(16) 104_555 . 222_555 N
O2 Ce1 O3 106.55(18) 104_555 . 1_555 N
O2 Ce1 O5 73.45(18) 104_555 . 1_555 N
O2 Ce1 O2 112.22(16) 119_555 . 222_555 N
O2 Ce1 O3 106.55(18) 119_555 . 1_555 N
O2 Ce1 O5 73.45(18) 119_555 . 1_555 N
O2 Ce1 O3 106.55(18) 222_555 . 1_555 N
O2 Ce1 O5 73.45(18) 222_555 . 1_555 N
O3 Ce1 O5 179.972 1_555 . 1_555 N
O1 Zr1 O1 98.92(13) 106_655 . 204_565 N
O1 Zr1 O1 98.92(13) 106_655 . 305_556 N
O1 Zr1 O2 75.23(7) 106_655 . 8_656 N
O1 Zr1 O2 75.23(7) 106_655 . 9_665 N
O1 Zr1 O2 170.71(25) 106_655 . 10_566 N
O1 Zr1 O4 61.34(10) 106_655 . 1_555 N
O1 Zr1 O6 118.66(10) 106_655 . 1_555 N
O1 Zr1 O1 98.92(13) 204_565 . 305_556 N
O1 Zr1 O2 170.71(25) 204_565 . 8_656 N
O1 Zr1 O2 75.23(7) 204_565 . 9_665 N
O1 Zr1 O2 75.23(7) 204_565 . 10_566 N
O1 Zr1 O4 61.34(10) 204_565 . 1_555 N
O1 Zr1 O6 118.66(10) 204_565 . 1_555 N
O1 Zr1 O2 75.23(7) 305_556 . 8_656 N
O1 Zr1 O2 170.71(25) 305_556 . 9_665 N
O1 Zr1 O2 75.23(7) 305_556 . 10_566 N
O1 Zr1 O4 61.34(10) 305_556 . 1_555 N
O1 Zr1 O6 118.66(10) 305_556 . 1_555 N
O2 Zr1 O2 109.58(16) 8_656 . 9_665 N
O2 Zr1 O2 109.58(16) 8_656 . 10_566 N
O2 Zr1 O4 109.37(16) 8_656 . 1_555 N
O2 Zr1 O6 70.63(16) 8_656 . 1_555 N
O2 Zr1 O2 109.58(16) 9_665 . 10_566 N
O2 Zr1 O4 109.37(16) 9_665 . 1_555 N
O2 Zr1 O6 70.63(16) 9_665 . 1_555 N
O2 Zr1 O4 109.37(16) 10_566 . 1_555 N
O2 Zr1 O6 70.63(16) 10_566 . 1_555 N
O4 Zr1 O6 180.0 1_555 . 1_555 N
Ce1 O1 Ce1 99.40(26) 1_555 . 4_555 N
Ce1 O1 Zr1 106.52(6) 1_555 . 105_645 N
Ce1 O1 Zr1 106.52(6) 1_555 . 106_654 N
Ce1 O1 Zr1 106.52(6) 4_555 . 105_645 N
Ce1 O1 Zr1 106.52(6) 4_555 . 106_654 N
Zr1 O1 Zr1 127.84(21) 105_645 . 106_654 N
Ce1 O2 Ce1 103.6(4) 205_555 . 306_555 N
Ce1 O2 Zr1 110.97(8) 205_555 . 4_566 N
Ce1 O2 Zr1 110.97(8) 205_555 . 101_544 N
Ce1 O2 Zr1 110.97(8) 306_555 . 4_566 N
Ce1 O2 Zr1 110.97(8) 306_555 . 101_544 N
Zr1 O2 Zr1 109.26(33) 4_566 . 101_544 N
Ce1 O3 Ce1 109.4712(8) 1_555 . 4_555 N
Ce1 O3 Ce1 109.4712(8) 1_555 . 5_555 N
Ce1 O3 Ce1 109.4712(16) 1_555 . 6_555 N
Ce1 O3 Ce1 109.4712(16) 4_555 . 5_555 N
Ce1 O3 Ce1 109.4712(8) 4_555 . 6_555 N
Ce1 O3 Ce1 109.4712(8) 5_555 . 6_555 N
Zr1 O4 Zr1 109.4712(8) 1_555 . 4_566 N
Zr1 O4 Zr1 109.4712(8) 1_555 . 5_656 N
Zr1 O4 Zr1 109.4712(16) 1_555 . 6_665 N
Zr1 O4 Zr1 109.4712(16) 4_566 . 5_656 N
Zr1 O4 Zr1 109.4712(8) 4_566 . 6_665 N
Zr1 O4 Zr1 109.4712(8) 5_656 . 6_665 N
Ce1 O5 Ce1 109.4712(8) 1_555 . 104_555 N
Ce1 O5 Ce1 109.4712(8) 1_555 . 205_555 N
Ce1 O5 Ce1 109.4712(16) 1_555 . 306_555 N
Ce1 O5 Ce1 109.4712(16) 104_555 . 205_555 N
Ce1 O5 Ce1 109.4712(8) 104_555 . 306_555 N
Ce1 O5 Ce1 109.4712(8) 205_555 . 306_555 N
Zr1 O6 Zr1 109.4712(8) 1_555 . 104_566 N
Zr1 O6 Zr1 109.4712(8) 1_555 . 205_656 N
Zr1 O6 Zr1 109.4712(16) 1_555 . 306_665 N
Zr1 O6 Zr1 109.4712(16) 104_566 . 205_656 N
Zr1 O6 Zr1 109.4712(8) 104_566 . 306_665 N
Zr1 O6 Zr1 109.4712(8) 205_656 . 306_665 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 3.845(9) . 4_555 N
Ce1 Ce1 3.845(9) . 5_555 N
Ce1 Ce1 3.845(9) . 6_555 N
Ce1 Ce1 3.657(9) . 104_555 N
Ce1 Ce1 3.657(9) . 205_555 N
Ce1 Ce1 3.657(9) . 306_555 N
Ce1 Zr1 3.75273(15) . 105_645 N
Ce1 Zr1 3.75273(16) . 106_654 N
Ce1 Zr1 3.75273(15) . 204_465 N
Ce1 Zr1 3.75273(16) . 206_564 N
Ce1 Zr1 3.75273(15) . 304_456 N
Ce1 Zr1 3.75273(15) . 305_546 N
Ce1 O1 2.5209(23) . 1_555 N
Ce1 O1 2.5209(23) . 2_555 N
Ce1 O1 2.5209(23) . 3_555 N
Ce1 O2 2.326(4) . 104_555 N
Ce1 O2 2.326(4) . 119_555 N
Ce1 O2 2.326(4) . 222_555 N
Ce1 O3 2.355(5) . 1_555 N
Ce1 O5 2.240(5) . 1_555 N
Zr1 Ce1 3.75273(15) . 105_655 N
Zr1 Ce1 3.75273(16) . 106_655 N
Zr1 Ce1 3.75273(15) . 204_565 N
Zr1 Ce1 3.75273(16) . 206_565 N
Zr1 Ce1 3.75273(15) . 304_556 N
Zr1 Ce1 3.75273(15) . 305_556 N
Zr1 O1 2.1541(27) . 106_655 N
Zr1 O1 2.1541(27) . 204_565 N
Zr1 O1 2.1541(27) . 305_556 N
Zr1 O2 2.228(4) . 8_656 N
Zr1 O2 2.228(4) . 9_665 N
Zr1 O2 2.228(4) . 10_566 N
Zr1 O4 2.370(4) . 1_555 N
Zr1 O6 2.225(4) . 1_555 N
O1 Ce1 2.5209(23) . 1_555 N
O1 Ce1 2.5209(23) . 4_555 N
O1 Zr1 2.1541(27) . 105_645 N
O1 Zr1 2.1541(27) . 106_654 N
O2 Ce1 2.326(4) . 205_555 N
O2 Ce1 2.326(4) . 306_555 N
O2 Zr1 2.228(4) . 4_566 N
O2 Zr1 2.228(4) . 101_544 N
O3 Ce1 2.355(5) . 1_555 N
O3 Ce1 2.355(5) . 4_555 N
O3 Ce1 2.355(5) . 5_555 N
O3 Ce1 2.355(5) . 6_555 N
O4 Zr1 2.370(4) . 1_555 N
O4 Zr1 2.370(4) . 4_566 N
O4 Zr1 2.370(4) . 5_656 N
O4 Zr1 2.370(4) . 6_665 N
O5 Ce1 2.240(5) . 1_555 N
O5 Ce1 2.240(5) . 104_555 N
O5 Ce1 2.240(5) . 205_555 N
O5 Ce1 2.240(5) . 306_555 N
O6 Zr1 2.225(4) . 1_555 N
O6 Zr1 2.225(4) . 104_566 N
O6 Zr1 2.225(4) . 205_656 N
O6 Zr1 2.225(4) . 306_665 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
420.0 0.002381 432.89471 432.89465
431.0 0.002320 433.10117 433.10114
434.0 0.002304 433.31146 433.31137
428.0 0.002336 433.52545 433.52533
440.0 0.002273 433.74292 433.74283
456.0 0.002193 433.96387 433.96384
446.0 0.002242 434.18820 434.18811
418.0 0.002392 434.41565 434.41559
402.0 0.002488 434.64630 434.64624
413.0 0.002421 434.87988 434.87982
428.0 0.002336 435.11636 435.11627
456.0 0.002193 435.35568 435.35559
457.0 0.002188 435.59756 435.59747
423.0 0.002364 435.84201 435.84195
425.0 0.002353 436.08884 436.08871
451.0 0.002217 436.33804 436.33798
465.0 0.002151 436.58945 436.58932
458.0 0.002183 436.84299 436.84293
451.0 0.002217 437.09848 437.09836
454.0 0.002203 437.35577 437.35565
460.0 0.002174 437.61496 437.61487
452.0 0.002212 437.87573 437.87564
442.0 0.002262 438.13806 438.13800
459.0 0.002179 438.40189 438.40179
431.0 0.002320 438.66705 438.66696
402.0 0.002488 438.93344 438.93335
411.0 0.002433 439.20099 439.20087
414.0 0.002415 439.46942 439.46933
439.0 0.002278 439.73895 439.73886
458.0 0.002183 440.00928 440.00916
450.0 0.002222 440.28024 440.28018
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760.0 . . .
