#------------------------------------------------------------------------------ #$Date: 2014-10-05 11:13:55 +0300 (Sun, 05 Oct 2014) $ #$Revision: 124577 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000444.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_1000444 _chemical_name_systematic ; Potassium triytterbium decafluoride hydrate - $-delta ; _chemical_formula_structural 'K (Yb3 F10) (H2 O)' _chemical_formula_sum 'F10 H2 K O Yb3' _[local]_cod_chemical_formula_sum_orig 'H2 F10 K O Yb3' _publ_section_title ; "Chimie douce" synthesis and ab initio structure determination of (H3 O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8 ; _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _[local]_cod_cif_authors_sg_H-M 'F d -3 m Z' loop_ _publ_author_name 'Maguer, J-J' 'Crosnier-Lopez, M P' 'Courbion, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 128 _journal_year 1997 _journal_page_first 42 _journal_page_last 51 _cell_length_a 15.326(1) _cell_length_b 15.326(1) _cell_length_c 15.326(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3599.9 _cell_formula_units_Z 16 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/4-y,1/4-z' '1/4-x,y,1/4-z' '1/4-x,1/4-y,z' 'y,z,x' '1/4-y,1/4-z,x' 'y,1/4-z,1/4-x' '1/4-y,z,1/4-x' 'z,x,y' '1/4-z,x,1/4-y' '1/4-z,1/4-x,y' 'z,1/4-x,1/4-y' 'x,z,y' 'x,1/4-z,1/4-y' '1/4-x,1/4-z,y' '1/4-x,z,1/4-y' 'y,x,z' '1/4-y,x,1/4-z' 'y,1/4-x,1/4-z' '1/4-y,1/4-x,z' 'z,y,x' '1/4-z,1/4-y,x' '1/4-z,y,1/4-x' 'z,1/4-y,1/4-x' '-x,-y,-z' '-x,3/4+y,3/4+z' '3/4+x,-y,3/4+z' '3/4+x,3/4+y,-z' '-y,-z,-x' '3/4+y,3/4+z,-x' '-y,3/4+z,3/4+x' '3/4+y,-z,3/4+x' '-z,-x,-y' '3/4+z,-x,3/4+y' '3/4+z,3/4+x,-y' '-z,3/4+x,3/4+y' '-x,-z,-y' '-x,3/4+z,3/4+y' '3/4+x,3/4+z,-y' '3/4+x,-z,3/4+y' '-y,-x,-z' '3/4+y,-x,3/4+z' '-y,3/4+x,3/4+z' '3/4+y,3/4+x,-z' '-z,-y,-x' '3/4+z,3/4+y,-x' '3/4+z,-y,3/4+x' '-z,3/4+y,3/4+x' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'x,3/4-y,3/4-z' '1/2+x,1/4-y,3/4-z' '1/2+x,3/4-y,1/4-z' '1/4-x,1/2+y,3/4-z' '3/4-x,y,3/4-z' '3/4-x,1/2+y,1/4-z' '1/4-x,3/4-y,1/2+z' '3/4-x,1/4-y,1/2+z' '3/4-x,3/4-y,z' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '1/4-y,3/4-z,1/2+x' '3/4-y,1/4-z,1/2+x' '3/4-y,3/4-z,x' 'y,3/4-z,3/4-x' '1/2+y,1/4-z,3/4-x' '1/2+y,3/4-z,1/4-x' '1/4-y,1/2+z,3/4-x' '3/4-y,z,3/4-x' '3/4-y,1/2+z,1/4-x' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '1/4-z,1/2+x,3/4-y' '3/4-z,x,3/4-y' '3/4-z,1/2+x,1/4-y' '1/4-z,3/4-x,1/2+y' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,y' 'z,3/4-x,3/4-y' '1/2+z,1/4-x,3/4-y' '1/2+z,3/4-x,1/4-y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' 'x,3/4-z,3/4-y' '1/2+x,1/4-z,3/4-y' '1/2+x,3/4-z,1/4-y' '1/4-x,3/4-z,1/2+y' '3/4-x,1/4-z,1/2+y' '3/4-x,3/4-z,y' '1/4-x,1/2+z,3/4-y' '3/4-x,z,3/4-y' '3/4-x,1/2+z,1/4-y' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '1/4-y,1/2+x,3/4-z' '3/4-y,x,3/4-z' '3/4-y,1/2+x,1/4-z' 'y,3/4-x,3/4-z' '1/2+y,1/4-x,3/4-z' '1/2+y,3/4-x,1/4-z' '1/4-y,3/4-x,1/2+z' '3/4-y,1/4-x,1/2+z' '3/4-y,3/4-x,z' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' '1/4-z,3/4-y,1/2+x' '3/4-z,1/4-y,1/2+x' '3/4-z,3/4-y,x' '1/4-z,1/2+y,3/4-x' '3/4-z,y,3/4-x' '3/4-z,1/2+y,1/4-x' 'z,3/4-y,3/4-x' '1/2+z,1/4-y,3/4-x' '1/2+z,3/4-y,1/4-x' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' '3/4+x,1/2-y,1/4+z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4+x,1/4+y,1/2-z' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' '3/4+y,1/4+z,1/2-x' '1/4+y,3/4+z,1/2-x' '1/4+y,1/4+z,-x' '-y,1/4+z,1/4+x' '1/2-y,3/4+z,1/4+x' '1/2-y,1/4+z,3/4+x' '3/4+y,1/2-z,1/4+x' '1/4+y,-z,1/4+x' '1/4+y,1/2-z,3/4+x' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' '3/4+z,1/2-x,1/4+y' '1/4+z,-x,1/4+y' '1/4+z,1/2-x,3/4+y' '3/4+z,1/4+x,1/2-y' '1/4+z,3/4+x,1/2-y' '1/4+z,1/4+x,-y' '-z,1/4+x,1/4+y' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' '-x,1/2-z,1/2-y' '1/2-x,-z,1/2-y' '1/2-x,1/2-z,-y' '-x,1/4+z,1/4+y' '1/2-x,3/4+z,1/4+y' '1/2-x,1/4+z,3/4+y' '3/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,1/2-y' '1/4+x,1/4+z,-y' '3/4+x,1/2-z,1/4+y' '1/4+x,-z,1/4+y' '1/4+x,1/2-z,3/4+y' '-y,1/2-x,1/2-z' '1/2-y,-x,1/2-z' '1/2-y,1/2-x,-z' '3/4+y,1/2-x,1/4+z' '1/4+y,-x,1/4+z' '1/4+y,1/2-x,3/4+z' '-y,1/4+x,1/4+z' '1/2-y,3/4+x,1/4+z' '1/2-y,1/4+x,3/4+z' '3/4+y,1/4+x,1/2-z' '1/4+y,3/4+x,1/2-z' '1/4+y,1/4+x,-z' '-z,1/2-y,1/2-x' '1/2-z,-y,1/2-x' '1/2-z,1/2-y,-x' '3/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,-x' '3/4+z,1/2-y,1/4+x' '1/4+z,-y,1/4+x' '1/4+z,1/2-y,3/4+x' '-z,1/4+y,1/4+x' '1/2-z,3/4+y,1/4+x' '1/2-z,1/4+y,3/4+x' loop_ _atom_type_symbol _atom_type_oxidation_number Yb3+ 3.000 F1- -1.000 K1+ 1.000 O2- -2.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Yb1 Yb3+ 48 f 0.375 0.375 0.0530(1) 1. 0 d F1 F1- 96 h 0. 0.8761(3) 0.1239(3) 1. 0 d F2 F1- 32 e 0.2131(3) 0.2131(3) 0.2131(3) 1. 0 d F3 F1- 32 e 0.0524(3) 0.0524(3) 0.0524(3) 1. 0 d K1 K1+ 16 d 0.5 0.5 0.5 1. 0 d O2 O2- 48 f 0.375 0.375 0.251(2) 0.333333333333333333 2 d # H1 H1+ 192 i . . . 0.16666666 0 dum _refine_ls_R_factor_all 0.061 _cod_database_code 1000444 _journal_paper_doi 10.1006/jssc.1996.7145 _cod_depositor_comments ; 1. Commenting out the "funny" dummy hydrogen sites; 2. Setting attached hydrogen couts at the O2 site (water) to 2, since this is the only obvious place for the two missing hydrogens per molecular unit; 3. Incresing the number of decimal places in the 1/3 occupancy of the O2 site so that computed summary formulae match the declare formulae ad least when computing in double precision floats. Saulius Gra\