#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:32:38 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1288 $ #$URL: svn://localhost/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Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.6659 #2 (bet-0) = 0.036793 #3 (bet-1) = 0.010727 #4 (sig-0) = 13.2 #5 (sig-1) = 60.8 #6 (sig-2) = 3.8 #7 (gam-0) = 0.00 #8 (gam-1) = 5.16 #9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_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Zr1 0.0141(18) 0.0071(9) 0.0 0.0141(18) 0.0 0.0095(29) Zr2 0.0075(12) 0.0038(6) 0.0 0.0075(12) 0.0 0.0272(24) W1 0.0079(11) 0.0102(12) 0.0036(8) 0.0174(14) 0.0079(11) 0.0134(11) O1 0.0182(14) 0.0110(13) -0.0027(11) 0.0165(13) 0.0072(11) 0.0171(12) O2 0.0064(12) 0.0063(11) 0.0047(13) 0.0096(15) 0.0041(12) 0.0222(14) O3 0.0134(13) 0.0028(12) -0.0059(13) 0.0183(15) -0.0020(16) 0.0264(15) O4 0.0112(12) 0.0052(11) 0.0058(11) 0.0236(17) -0.0015(10) 0.0154(12) Mo1 0.0079(11) 0.0102(12) 0.0036(8) 0.0174(14) 0.0079(11) 0.0134(11) 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