data_global _amcsd_formula_title 'Pb(VO)2(PO4)2*4(H2O)' loop_ _publ_author_name 'Kang H Y' 'Lee W C' 'Wang S L' _journal_name_full 'Inorganic Chemistry' _journal_volume 31 _journal_year 1992 _journal_page_first 4743 _journal_page_last 4748 _publ_section_title ; Hydrothermal synthesis and structural characterization of four layered vanadyl(IV) phosphate hydrates A(VO)2(PO4)2*4H2O (A=Co,Ca,Sr,Pb) ; _database_code_amcsd 0012707 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pb V2 P2 O14 H6' _cell_length_a 9.030 _cell_length_b 9.021 _cell_length_c 12.874 _cell_angle_alpha 90 _cell_angle_beta 100.16 _cell_angle_gamma 90 _cell_volume 1032.266 _exptl_crystal_density_diffrn 3.868 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb 0.73479 0.19037 0.27927 0.01950 V1 0.85700 0.10960 0.98290 0.08100 V2 0.88050 0.61200 0.07180 0.08800 P1 0.61930 0.35830 0.02520 0.08500 P2 0.61900 0.85910 0.02720 0.08500 O1 0.87600 0.11300 0.10860 0.01700 O2 0.69700 0.26800 0.94710 0.01400 O3 0.99600 -0.05300 0.95490 0.01300 O4 0.69400 -0.04600 0.94980 0.01400 O5 0.00800 0.25800 0.95410 0.01300 O6 0.84600 0.62200 0.94700 0.01900 O7 0.73100 0.45900 0.09720 0.01300 O8 0.73500 0.76800 0.10330 0.01200 O9 0.03900 0.45700 0.09740 0.01200 O10 0.55200 0.25600 0.10130 0.01200 O11b 0.82900 0.09100 0.79150 0.01500 H11A 0.76200 0.11070 0.74030 0.05000 O12b 0.93700 0.60100 0.25860 0.01700 H12A 0.98990 0.70720 0.27330 0.05000 H12B 0.94960 0.53240 0.29920 0.05000 O13b 0.61800 0.46400 0.27530 0.01900 H13A 0.53440 0.42530 0.19950 0.05000 O14b 0.99300 0.30700 0.27950 0.01700 H14A 0.09270 0.31810 0.26220 0.05000 H14B 0.98100 0.18960 0.28290 0.05000 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 Pb 0.01640 0.01840 0.02320 0.00000 0.00190 0.00500 V1 0.00790 0.00650 0.01030 0.00040 0.00270 0.00010 V2 0.00550 0.00790 0.01200 -0.00010 -0.00100 0.00060 P1 0.00540 0.00800 0.01110 0.00130 -0.00070 -0.00070 P2 0.00550 0.00850 0.01170 0.00180 0.00210 0.00020 O1 0.01810 0.02430 0.00690 -0.00570 -0.00470 0.00390 O2 0.01600 0.01120 0.01660 0.00340 0.00500 0.00410 O3 0.01450 0.01260 0.01060 0.00400 -0.00510 0.00360 O4 0.00840 0.01430 0.01820 -0.00400 0.00290 -0.00320 O5 0.00820 0.01000 0.01980 -0.00490 0.00040 0.00120 O6 0.01550 0.02450 0.01820 -0.00080 0.00490 -0.00140 O7 0.01330 0.01400 0.01410 -0.00660 0.00510 0.00080 O8 0.01310 0.01160 0.01000 0.00930 0.00050 -0.00360 O9 0.01300 0.01180 0.01250 0.00120 0.00540 0.00250 O10 0.01000 0.01370 0.01100 -0.00120 -0.00170 0.00440 O11b 0.01340 0.01750 0.01490 0.00420 0.00090 0.00050 O12b 0.02800 0.01430 0.01080 0.00540 0.00710 0.00100 O13b 0.01880 0.02650 0.01410 -0.00340 0.00750 -0.00790 H14A 0.01760 0.02400 0.00760 -0.00510 -0.00030 -0.00040