#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004671.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9004671 loop_ _publ_author_name 'Krivovichev, S. V.' 'Finch, R. J.' 'Burns, P. C.' _publ_section_title ; Crystal chemistry of uranyl molybdates. V. Topologically distinct uranyl dimolybdate sheets in the structures of Na2[(UO2)(MoO4)2] and K2[(UO2)(MoO4)2](H2O) ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 193 _journal_page_last 200 _journal_volume 40 _journal_year 2002 _chemical_formula_structural K2[(UO2)(MoO4)2](H2O) _chemical_formula_sum 'H2 K2 Mo2 O11 U' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 98.70 _cell_angle_gamma 90 _cell_length_a 7.893 _cell_length_b 10.907 _cell_length_c 13.558 _cell_volume 1153.764 _exptl_crystal_density_diffrn 3.950 _[local]_cod_chemical_formula_sum_orig 'U Mo2 K2 O11 H2' _cod_database_code 9004671 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,1/2+y,1/2-z -x,-y,-z 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 0.02580 0.01940 0.01460 0.00000 0.00000 0.00000 Mo(1) 0.03560 0.01740 0.01430 -0.00220 0.00750 -0.00010 Mo(2) 0.02600 0.02020 0.01940 0.00100 0.00550 -0.00080 K(1) 0.09800 0.09800 0.07600 0.01400 0.00900 0.00200 K(2) 0.06200 0.14700 0.08900 0.01100 0.00700 0.00000 O(1) 0.03100 0.01900 0.01600 0.00400 0.00500 0.00300 O(2) 0.06200 0.02600 0.01500 0.01600 0.00200 0.00100 O(3) 0.02700 0.04200 0.04100 -0.00500 0.01400 -0.00600 O(4) 0.05100 0.02800 0.01600 0.01300 -0.00100 0.00000 O(5) 0.03800 0.03300 0.03600 -0.00500 0.01200 -0.00100 O(6) 0.05900 0.02800 0.01500 -0.01300 0.00800 -0.00400 O(7) 0.03900 0.03800 0.03400 0.00500 0.00400 -0.00200 O(8) 0.05000 0.02900 0.02600 -0.00700 -0.00100 0.00100 O(9) 0.03400 0.03400 0.03300 -0.00400 0.01000 0.00000 O(10) 0.04300 0.06000 0.04200 0.00500 0.02000 0.01900 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv U 0.47673 0.74106 0.14526 0.01980 Mo(1) 0.51110 0.60157 -0.09570 0.02210 Mo(2) 0.76060 0.95588 -0.14068 0.02170 K(1) 0.24200 0.91610 -0.12760 0.09100 K(2) 0.93630 0.66790 0.09460 0.10000 O(1) 0.42340 0.44880 -0.08340 0.02200 O(2) 0.42900 0.72350 -0.03030 0.03500 O(3) 0.28000 0.66790 0.15610 0.03600 O(4) 0.67100 0.08290 -0.08270 0.03300 O(5) 0.67500 0.81480 0.13920 0.03500 O(6) 0.43200 0.63360 -0.22140 0.03400 O(7) 0.86800 0.87090 -0.04420 0.03700 O(8) 0.59800 0.86280 -0.21180 0.03500 O(9) 0.73100 0.60290 -0.08530 0.03300 O(10) 0.91000 0.99940 -0.21500 0.04700 Wat11 0.97900 0.20900 -0.31100 0.08400 _journal_paper_doi 10.2113/gscanmin.40.1.193