data_global _amcsd_formula_title 'Na13-xTl3+x[(UO2)(MoO4)3]4(H2O)6+x (x=0.1)' loop_ _publ_author_name 'Krivovichev S V' 'Burns P C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 707 _journal_page_last 719 _publ_section_title ; Crystal chemistry of uranyl molybdates. VIII. Crystal structures of Na3Tl3[(UO2)(MoO4)4], Na13-xTl3+x[(UO2)(MoO4)3]4(H2O)6+x (x=0.1), Na3Tl5[(UO2)(MoO4)2]2(H2O)3 and Na2[(UO2)(MoO4)2](H2O)4 Sample 2 ; _database_code_amcsd 0005856 _chemical_formula_sum 'U4 Tl3.1 Mo12 Na12.9 O62.8 H13.6' _cell_length_a 19.7942 _cell_length_b 7.1913 _cell_length_c 22.8835 _cell_angle_alpha 90 _cell_angle_beta 97.828 _cell_angle_gamma 90 _cell_volume 3227.021 _exptl_crystal_density_diffrn 4.170 _symmetry_space_group_name_H-M 'P 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv U(1) 0.30498 0.32356 0.14435 1.00000 0.01190 U(2) -0.18434 -0.34747 0.13618 1.00000 0.01340 Tl(1) 0.48894 0.52392 0.09434 1.00000 0.02820 Tl(2) 0.00000 -0.67522 0.25000 0.70000 0.02550 Tl(3) -0.21575 0.14470 0.07311 0.20000 0.01640 Mo(1) 0.14674 0.31323 0.02706 1.00000 0.01340 Mo(2) 0.67240 0.34437 0.18297 1.00000 0.01300 Mo(3) 0.44974 0.02633 0.11037 1.00000 0.01530 Mo(4) 0.65040 0.62143 0.02228 1.00000 0.01260 Mo(5) -0.14739 -0.42124 0.31123 1.00000 0.01510 Mo(6) -0.03768 -0.02770 0.11189 1.00000 0.01830 Na(1) 0.09780 -0.19270 0.04060 1.00000 0.02850 Na(2) 0.40070 -0.12700 -0.03210 1.00000 0.02430 Na(3) 0.62970 0.85920 0.16120 1.00000 0.02130 Na(4) -0.01310 0.45400 0.07610 1.00000 0.02370 Na(5) -0.14100 -0.91320 0.33050 1.00000 0.02810 Na(6) 0.50000 -0.23920 0.25000 0.90000 0.02900 Na(7) 0.27000 -0.20460 0.08670 1.00000 0.06900 O(1) 0.58760 0.45270 0.02030 1.00000 0.02600 O(2) 0.11890 0.12940 0.06540 1.00000 0.02700 O(3) 0.27160 0.09310 0.13600 1.00000 0.01500 O(4) -0.11940 -0.50880 0.12120 1.00000 0.02500 O(5) 0.21670 0.42580 0.07140 1.00000 0.02200 O(6) 0.08210 0.47920 0.01530 1.00000 0.01700 O(7) 0.41440 0.19530 0.15770 1.00000 0.02100 O(8) 0.64380 0.16920 0.13500 1.00000 0.02500 O(9) 0.38940 -0.11980 0.07370 1.00000 0.02600 O(10) 0.17000 0.22510 -0.03830 1.00000 0.02200 O(11) 0.75850 0.40470 0.17690 1.00000 0.02000 O(12) 0.33820 0.55700 0.15290 1.00000 0.02200 O(13) 0.72810 0.53150 0.05960 1.00000 0.02300 O(14) -0.10740 -0.11070 0.14710 1.00000 0.02200 O(15) 0.61920 0.53940 0.16870 1.00000 0.02800 O(16) 0.65580 0.68100 -0.05490 1.00000 0.02600 O(17) 0.62310 0.81490 0.05790 1.00000 0.02600 O(18) -0.24760 -0.18540 0.15180 1.00000 0.02400 O(19) -0.00220 -0.21060 0.07500 1.00000 0.02300 O(20) -0.21080 -0.59420 0.31180 1.00000 0.02900 O(21) 0.50760 -0.11550 0.15600 1.00000 0.02800 O(22) 0.66310 0.26550 0.25630 1.00000 0.02200 O(23) -0.14090 -0.35510 0.23930 1.00000 0.03300 O(24) 0.49170 0.13930 0.06180 1.00000 0.03100 O(25) -0.07170 -0.51900 0.34270 1.00000 0.03400 O(26) -0.06230 0.14810 0.06010 1.00000 0.03900 Wat(27) 0.61980 0.86210 0.26440 1.00000 0.03400 Wat(28) -0.14080 -0.85120 0.23340 1.00000 0.03800 O(29) -0.16500 -0.23330 0.35540 1.00000 0.03400 O(30) 0.02280 0.06480 0.16310 1.00000 0.04800 Wat(31) 0.50000 -0.57200 0.25000 0.80000 0.05000 Wat(32) -0.21580 0.17600 0.00420 1.00000 0.05800 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U(1) 0.01210 0.01330 0.01030 0.00111 0.00200 0.00010 U(2) 0.01160 0.01730 0.01140 -0.00128 0.00210 0.00070 Tl(1) 0.02690 0.02550 0.03140 -0.00220 0.00080 -0.00530 Tl(2) 0.02470 0.03430 0.02010 0.00000 0.01220 0.00000 Tl(3) 0.01860 0.01560 0.01590 0.00480 0.00600 0.00300 Mo(1) 0.01500 0.01500 0.01050 0.00130 0.00250 0.00060 Mo(2) 0.01500 0.01220 0.01130 -0.00230 -0.00020 0.00000 Mo(3) 0.01450 0.01740 0.01470 0.00340 0.00480 0.00010 Mo(4) 0.01310 0.01420 0.01040 -0.00050 0.00170 0.00030 Mo(5) 0.01770 0.01530 0.01190 -0.00280 0.00000 0.00130 Mo(6) 0.01920 0.01620 0.02080 -0.00420 0.00780 -0.00140 Na(1) 0.03200 0.02000 0.03300 -0.00200 0.00300 -0.00200 Na(2) 0.02800 0.01900 0.02600 0.00600 0.00200 0.00400 Na(3) 0.02900 0.02000 0.01500 -0.00500 0.00200 -0.00400 Na(4) 0.02400 0.02900 0.01900 -0.00900 0.00600 0.00300 Na(5) 0.03500 0.02500 0.02500 -0.00100 0.00500 0.00300 Na(6) 0.04000 0.04000 0.00600 0.00000 0.00200 0.00000 Na(7) 0.09600 0.04500 0.07500 -0.00900 0.04000 -0.00300 O(1) 0.01700 0.02300 0.03800 -0.00800 -0.00500 -0.00400 O(2) 0.04300 0.01600 0.02400 -0.01600 0.01700 -0.00400 O(3) 0.01700 0.01300 0.01400 -0.00200 0.00500 -0.00200 O(4) 0.02400 0.02600 0.02800 -0.00200 0.00800 0.00900 O(5) 0.02200 0.02700 0.01700 -0.00100 0.00000 -0.00300 O(6) 0.01400 0.02600 0.01100 0.00600 0.00000 0.00100 O(7) 0.01500 0.03000 0.01700 0.01200 0.00000 -0.00700 O(8) 0.03200 0.01400 0.02500 -0.00700 -0.00400 -0.00600 O(9) 0.02700 0.02700 0.02400 -0.00600 0.00400 -0.01300 O(10) 0.03000 0.03000 0.00600 -0.01000 0.00100 0.00000 O(11) 0.02500 0.01600 0.01800 -0.00100 0.00000 0.00300 O(12) 0.03200 0.02300 0.01100 -0.00300 -0.00200 0.00400 O(13) 0.02800 0.02500 0.01700 0.00200 0.00500 0.00600 O(14) 0.02100 0.02400 0.02300 -0.01100 0.00600 0.00500 O(15) 0.02100 0.01300 0.04600 0.00000 -0.01000 0.00400 O(16) 0.01500 0.04700 0.01600 0.00400 0.00400 0.00200 O(17) 0.03400 0.02500 0.01500 0.00300 -0.00800 0.00000 O(18) 0.01800 0.02300 0.03200 -0.00100 0.00800 0.00300 O(19) 0.02100 0.01900 0.02900 0.00700 0.00100 -0.00400 O(20) 0.03200 0.03900 0.02200 -0.01200 0.02200 -0.00400 O(21) 0.02600 0.02600 0.03100 0.00900 0.00700 0.00300 O(22) 0.02000 0.03500 0.01100 -0.01100 0.00500 0.00000 O(23) 0.03100 0.04400 0.02300 -0.02600 -0.00100 0.00500 O(24) 0.02900 0.03600 0.03000 0.00700 0.01600 0.00300 O(25) 0.02900 0.03800 0.02700 0.00800 -0.01900 -0.00200 O(26) 0.06200 0.01200 0.04600 0.01000 0.01900 0.00900 Wat(27) 0.04300 0.04000 0.02000 0.00400 0.00500 -0.00500 Wat(28) 0.04500 0.03900 0.02500 0.01400 -0.00800 -0.01100 O(29) 0.03700 0.02700 0.03700 0.00500 -0.00300 -0.00700 O(30) 0.03000 0.06100 0.05200 -0.03100 0.00200 -0.01600 Wat(31) 0.03900 0.06300 0.04300 0.00000 -0.01300 0.00000