#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:32:38 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1288 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000072.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_4000072
loop_
_publ_author_name
'Deng, Xuebin'
'Tao, Juzhou'
'Yang, Xiaojing'
'Ma, Hui'
'Richardson, James W.'
'Zhao, Xinhua'
_publ_section_title
;
 Novel Trigonal ZrWMoO8Structure and Its Transformations
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1733
_journal_page_last               1740
_journal_paper_doi               10.1021/cm071605y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Mo O8 W Zr'
_chemical_formula_weight         499.00
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2006-11-30T19:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-11-30T19:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            9
_cell_length_a                   9.87224(8)
_cell_length_b                   9.87224
_cell_length_c                   17.54547(24)
_cell_volume                     1480.90(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.93516
_exptl_absorpt_correction_T_min  0.68514
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.32350E-01
Correction is refined.
;
_pd_block_id                     2006-11-30T19:44|ENDZWM_R-3A|dxb|LTtri
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            144.000
_pd_phase_name                   NEO.EXP
_pd_proc_info_datetime           2006-11-30T19:44:03
_pd_proc_ls_background_function
;   GSAS Background function number 4 with  4 terms.
 Power series in Q**2n/n!
      1:   0.174342     2:  -7.078330E-04 3:   1.165550E-04 4:  -2.467520E-06
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 #1 (alp  ) =   1.6659 #2 (bet-0) = 0.036793 #3 (bet-1) = 0.010727
 #4 (sig-0) =     13.2 #5 (sig-1) =     60.8 #6 (sig-2) =      3.8
 #7 (gam-0) =     0.00 #8 (gam-1) =     5.16 #9 (gam-2) =     0.00
 #10(gsf  ) =     0.00 #11(g1ec ) =     0.00 #12(g2ec ) =     0.00
 #13(rstr ) =    0.000 #14(rsta ) =    0.000 #15(rsca ) =    0.000
 #16(L11)   =    0.000 #17(L22)   =    0.000 #18(L33)   =    0.000
 #19(L12)   =    0.000 #20(L13)   =    0.000 #21(L23)   =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0371
_pd_proc_ls_prof_wR_expected     0.0419
_pd_proc_ls_prof_wR_factor       0.0534
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03225
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cm071605y-file002.cif
_cod_data_source_block           ENDZWM_R-3A_publ
_cod_original_cell_volume        1480.905(20)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mo1.00 O8 W1.00 Zr'
_cod_database_code               4000072
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
-101 -x+2/3,-y+1/3,-z+1/3
-102 +y+2/3,y-x+1/3,-z+1/3
-103 x-y+2/3,+x+1/3,-z+1/3
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
-201 -x+1/3,-y+2/3,-z+2/3
-202 +y+1/3,y-x+2/3,-z+2/3
-203 x-y+1/3,+x+2/3,-z+2/3
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
Zr Zr1 0.0 0.0 0.0 1.0 Uani 0.01259 3
Zr Zr2 0.0 0.0 0.29662(22) 1.0 Uani 0.0141 6
W W1 0.32548(28) 0.35784(26) 0.10074(16) 0.5 Uani 0.01118 18
O O1 0.33788(29) 0.49731(28) 0.03260(17) 1.0 Uani 0.01621 18
O O2 0.48201(26) 0.31207(23) 0.10097(16) 1.0 Uani 0.01169 18
O O3 0.16271(28) 0.18108(29) 0.06664(22) 1.0 Uani 0.02165 18
O O4 0.26902(25) 0.37762(30) 0.19212(14) 1.0 Uani 0.01826 18
Mo Mo1 0.32548(28) 0.35784(26) 0.10074(16) 0.5 Uani 0.01118 18
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Zr 9.0 0.7160 International_Tables_Vol_C
W 9.0 0.4755 International_Tables_Vol_C
O 72.0 0.5805 International_Tables_Vol_C
Mo 9.0 0.6715 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
O3 Zr1 O3 91.14(14) 1_555 . 2_555 N
O3 Zr1 O3 91.14(14) 1_555 . 3_555 N
O3 Zr1 O3 180.0 1_555 . -1_555 N
O3 Zr1 O3 88.86(14) 1_555 . -2_555 N
O3 Zr1 O3 88.86(14) 1_555 . -3_555 N
O3 Zr1 O3 91.14(14) 2_555 . 3_555 N
O3 Zr1 O3 88.86(14) 2_555 . -1_555 N
O3 Zr1 O3 179.9802 2_555 . -2_555 N
O3 Zr1 O3 88.86(14) 2_555 . -3_555 N
O3 Zr1 O3 88.86(14) 3_555 . -1_555 N
O3 Zr1 O3 88.86(14) 3_555 . -2_555 N
O3 Zr1 O3 179.9802 3_555 . -3_555 N
O3 Zr1 O3 91.14(14) -1_555 . -2_555 N
O3 Zr1 O3 91.14(14) -1_555 . -3_555 N
O3 Zr1 O3 91.14(14) -2_555 . -3_555 N
O1 Zr2 O1 89.44(19) 201_445 . 202_555 N
O1 Zr2 O1 89.44(19) 201_445 . 203_455 N
O1 Zr2 O2 91.61(11) 201_445 . -201_444 N
O1 Zr2 O2 175.35(14) 201_445 . -202_344 N
O1 Zr2 O2 86.04(10) 201_445 . -203_334 N
O1 Zr2 O1 89.44(19) 202_555 . 203_455 N
O1 Zr2 O2 86.04(10) 202_555 . -201_444 N
O1 Zr2 O2 91.61(11) 202_555 . -202_344 N
O1 Zr2 O2 175.35(14) 202_555 . -203_334 N
O1 Zr2 O2 175.35(14) 203_455 . -201_444 N
O1 Zr2 O2 86.04(10) 203_455 . -202_344 N
O1 Zr2 O2 91.61(11) 203_455 . -203_334 N
O2 Zr2 O2 92.98(16) -201_444 . -202_344 N
O2 Zr2 O2 92.98(16) -201_444 . -203_334 N
O2 Zr2 O2 92.98(16) -202_344 . -203_334 N
O1 W1 O2 117.15(20) 1_555 . 1_555 N
O1 W1 O3 102.20(18) 1_555 . 1_555 N
O1 W1 O4 115.71(18) 1_555 . 1_555 N
O2 W1 O3 102.71(16) 1_555 . 1_555 N
O2 W1 O4 112.73(17) 1_555 . 1_555 N
O3 W1 O4 103.67(18) 1_555 . 1_555 N
Zr2 O1 W1 172.03(21) 101_554 . 1_555 N
Zr2 O1 Mo1 172.03(21) 101_554 . 1_555 N
W1 O1 Mo1 0.0 1_555 . 1_555 N
Zr2 O2 W1 142.46(19) -201_444 . 1_555 N
Zr2 O2 Mo1 142.46(19) -201_555 . 1_555 N
W1 O2 Mo1 0.0 1_555 . 1_555 N
Zr1 O3 W1 165.11(22) 1_555 . 1_555 N
Zr1 O3 Mo1 165.11(22) 1_555 . 1_555 N
W1 O3 Mo1 0.0 1_555 . 1_555 N
W1 O4 Mo1 0.0 1_555 . 1_555 N
O1 Mo1 O2 117.15(20) 1_555 . 1_555 N
O1 Mo1 O3 102.20(18) 1_555 . 1_555 N
O1 Mo1 O4 115.71(18) 1_555 . 1_555 N
O2 Mo1 O3 102.71(16) 1_555 . 1_555 N
O2 Mo1 O4 112.73(17) 1_555 . 1_555 N
O3 Mo1 O4 103.67(18) 1_555 . 1_555 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
Zr1 O3 2.0667(30) . 1_555 N
Zr1 O3 2.0667(30) . 2_555 N
Zr1 O3 2.0667(30) . 3_555 N
Zr1 O3 2.0667(30) . -1_555 N
Zr1 O3 2.0667(30) . -2_555 N
Zr1 O3 2.0667(30) . -3_555 N
Zr2 O1 2.0860(34) . 201_445 N
Zr2 O1 2.0860(34) . 202_555 N
Zr2 O1 2.0860(34) . 203_455 N
Zr2 O2 2.0630(32) . -201_444 N
Zr2 O2 2.0630(32) . -202_344 N
Zr2 O2 2.0630(32) . -203_334 N
W1 O1 1.7809(33) . 1_555 N
W1 O2 1.8139(29) . 1_555 N
W1 O3 1.784(4) . 1_555 N
W1 O4 1.7402(33) . 1_555 N
W1 O4 2.4619(34) . -203_444 N
O1 Zr2 2.0860(34) . 101_554 N
O1 W1 1.7809(33) . 1_555 N
O1 Mo1 1.7809(33) . 1_555 N
O2 Zr2 2.0630(32) . -201_444 N
O2 W1 1.8139(29) . 1_555 N
O2 Mo1 1.8139(29) . 1_555 N
O3 Zr1 2.0667(30) . 1_555 N
O3 W1 1.784(4) . 1_555 N
O3 Mo1 1.784(4) . 1_555 N
O4 W1 1.7402(33) . 1_555 N
O4 W1 2.4619(34) . -202_344 N
O4 Mo1 1.7402(33) . 1_555 N
O4 Mo1 2.4619(34) . -202_344 N
Mo1 O1 1.7809(33) . 1_555 N
Mo1 O2 1.8139(29) . 1_555 N
Mo1 O3 1.784(4) . 1_555 N
Mo1 O4 1.7402(33) . 1_555 N
Mo1 O4 2.4619(34) . -203_444 N
