#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002476.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_2002476 _chemical_name_systematic ; Barium dicalcium pentalanthanum pentayttrium oxide ; _chemical_formula_structural 'Ba Ca2 La5 Y5 O18' _chemical_formula_sum 'Ba Ca2 La5 O18 Y5' _publ_section_title ; Neue Verbindungen vom Typ M3 Ln10 O18 (M= Ba + Ca; Ln= Sc + Yb, Ho + Y, La + Y). Ein Beitrag zur Besetzung von Oktaedergeruest und Tunnelstruktur. ; loop_ _publ_author_name 'Mueller-Buschbaum, Hk' 'Vogt, R' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 589 _journal_year 1990 _journal_page_first 89 _journal_page_last 95 _cell_length_a 18.0000(44) _cell_length_b 18.0000(44) _cell_length_c 3.4458(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 966.9 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63' _symmetry_Int_Tables_number 173 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Ca2+ 2.000 La3+ 3.000 Y3+ 3.000 O2- -2.000 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 Ba1 Ba2+ 2 a 0. 0. 0.1352(244) 0.5 0 d Ba2 Ba2+ 2 b 0.3333 0.6667 0.1602(200) 0.5 0 d Ca1 Ca2+ 6 c 0.3302(5) 0.0091(25) 0.75 0.6667 0 d La1 La3+ 6 c 0.3302(5) 0.0091(25) 0.75 0.3333 0 d La2 La3+ 6 c 0.1224(12) 0.9005(11) 0.2650(94) 0.4444 0 d Y1 Y3+ 6 c 0.1224(12) 0.9005(11) 0.2650(94) 0.5556 0 d La3 La3+ 6 c 0.4555(38) 0.5523(34) 0.0486(124) 0.4444 0 d Y2 Y3+ 6 c 0.4555(38) 0.5523(34) 0.0486(124) 0.5556 0 d La4 La3+ 6 c 0.77762(7) 0.2134(6) 0.1874(57) 0.4444 0 d Y3 Y3+ 6 c 0.77762(7) 0.2134(6) 0.1874(57) 0.5556 0 d O1 O2- 6 c 0.153(6) 0.124(6) 0.117(22) 1. 0 d O2 O2- 6 c 0.579(5) 0.862(51) 0.139(21) 1. 0 d O3 O2- 6 c 0.794(4) 0.344(41) 0.148(18) 1. 0 d O4 O2- 6 c 0.255(5) 0.054(5) 0.211(25) 1. 0 d O5 O2- 6 c 0.650(5) 0.766(5) 0.197(24) 1. 0 d O6 O2- 6 c 0.971(4) 0.412(5) 0.170(21) 1. 0 d _refine_ls_R_factor_all 0.0907