#------------------------------------------------------------------------------ #$Date: 2014-02-26 12:09:30 +0200 (Wed, 26 Feb 2014) $ #$Revision: 103177 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100915.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_8100915 loop_ _publ_author_name 'Fornasini, Maria L.' 'Merlo, Franco' 'Pani, Marcella' _publ_section_title ; Crystal structure of ytterbium gold plumbide (2/2/1), Yb~2~Au~2~Pb ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 24 _journal_page_last 24 _journal_volume 216 _journal_year 2001 _chemical_formula_structural 'Yb2 Au2 Pb' _chemical_formula_sum 'Au2 Pb Yb2' _chemical_formula_weight 947.20 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.037(2) _cell_length_b 8.037(2) _cell_length_c 7.465(2) _cell_measurement_temperature 293(2) _cell_volume 482.2(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 13.048 _refine_ls_R_factor_obs 0.0363 _refine_ls_wR_factor_obs 0.0691 _cod_database_code 8100915 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' 'y, x, z' '-y, -x, z' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' '-x-1/2, y-1/2, -z-1/2' 'x-1/2, -y-1/2, -z-1/2' '-y, -x, -z' 'y, x, -z' '-y-1/2, x-1/2, -z-1/2' 'y-1/2, -x-1/2, -z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0225(9) 0.0225(9) 0.0248(12) 0.000 0.000 0.0078(10) Yb2 0.0210(9) 0.0210(9) 0.0243(12) 0.000 0.000 -0.0069(9) Au 0.0174(3) 0.0174(3) 0.0317(7) -0.0006(5) -0.0006(5) -0.0042(4) Pb 0.0173(4) 0.0173(4) 0.0436(10) 0.000 0.000 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Yb1 Yb 0.3187(2) 0.6813(2) 0.0000 0.0233(6) Uani 1 4 g d S . Yb2 Yb 0.1662(2) 0.1662(2) 0.0000 0.0221(6) Uani 1 4 f d S . Au Au 0.37728(9) 0.37728(9) 0.2350(2) 0.0221(3) Uani 1 8 j d S . Pb Pb 0.0000 0.5000 0.2500 0.0261(4) Uani 1 4 d d S . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 Au 2.979(3) 4_554 ? Yb1 Au 2.979(3) 11_666 ? Yb1 Au 3.045(2) 10 ? Yb1 Au 3.045(2) 2_665 ? Yb1 Au 3.045(2) 9_665 ? Yb1 Au 3.045(2) . ? Yb1 Pb 3.4880(9) 9_565 ? Yb1 Pb 3.4880(9) . ? Yb1 Pb 3.4881(9) 11_666 ? Yb1 Pb 3.4881(9) 3_564 ? Yb1 Yb2 3.7365(10) 11_666 ? Yb1 Yb2 3.7365(10) 11_665 ? Yb1 Yb2 4.085(3) 9_565 ? Yb1 Yb2 4.085(3) 1_565 ? Yb1 Yb1 4.122(6) 9_665 ? Yb1 Yb2 4.318(3) . ? Yb1 Yb2 4.318(3) 9_665 ? Yb2 Au 2.972(3) . ? Yb2 Au 2.972(3) 10 ? Yb2 Au 3.070(2) 4_544 ? Yb2 Au 3.070(2) 11_656 ? Yb2 Au 3.070(2) 3_454 ? Yb2 Au 3.070(2) 12_566 ? Yb2 Pb 3.5305(10) 11_656 ? Yb2 Pb 3.5305(10) 3_554 ? Yb2 Pb 3.5305(10) . ? Yb2 Pb 3.5305(10) 9_565 ? Yb2 Yb1 3.7365(10) 11_656 ? Yb2 Yb1 3.7365(10) 11_655 ? Yb2 Yb2 3.778(5) 9 ? Yb2 Yb1 4.085(3) 1_545 ? Yb2 Yb1 4.085(3) 9_565 ? Yb2 Yb1 4.318(3) 9_665 ? Au Au 2.790(2) 2_665 ? Au Yb1 2.979(3) 11_656 ? Au Yb1 3.045(2) 9_665 ? Au Yb2 3.070(2) 3 ? Au Yb2 3.070(2) 11_666 ? Au Pb 3.1905(9) 11_656 ? Au Pb 3.1905(9) . ? Pb Au 3.1905(9) 12_566 ? Pb Au 3.1906(9) 2_565 ? Pb Au 3.1906(9) 11_666 ? Pb Yb1 3.4880(9) 11_656 ? Pb Yb1 3.4880(9) 9_565 ? Pb Yb1 3.4881(9) 3_465 ? Pb Yb2 3.5305(10) 3_455 ? Pb Yb2 3.5305(10) 11_666 ? Pb Yb2 3.5305(10) 9_565 ?