#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:31:12 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178482 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/03/4030363.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_4030363 loop_ _publ_author_name 'Zachwieja, U.' 'Jacobs, H.' _publ_section_title ; CuTaN2, a copper (I)-tantalum (V)-nitride with delafossite structure ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 1055 _journal_page_last 1062 _journal_volume 28 _journal_year 1991 _chemical_formula_sum 'Cu N2 Ta' _chemical_formula_weight 272.52 _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 3.136(1) _cell_length_b 3.136(1) _cell_length_c 17.438(5) _cell_volume 148.52(8) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.542 _exptl_crystal_density_diffrn 9.141 _pd_proc_ls_prof_R_factor 0.0569 _pd_proc_ls_prof_wR_factor 0.0730 _refine_ls_number_parameters 6 _refine_ls_number_reflns 25 _refine_ls_R_I_factor 0.020 _cod_data_source_file EJSSIC-1991-28-1055-1062.cif _cod_data_source_block CuTaN2 _cod_original_cell_volume 148.52(12) _cod_original_sg_symbol_H-M 'R -3 m' _cod_database_code 4030363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 -x,-x+y,-z 6 x-y,-y,-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z 11 x,x-y,z 12 -x+y,y,z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3+y,2/3+x,2/3-z 17 1/3-x,2/3-x+y,2/3-z 18 1/3+x-y,2/3-y,2/3-z 19 1/3-x,2/3-y,2/3-z 20 1/3+y,2/3-x+y,2/3-z 21 1/3+x-y,2/3+x,2/3-z 22 1/3-y,2/3-x,2/3+z 23 1/3+x,2/3+x-y,2/3+z 24 1/3-x+y,2/3+y,2/3+z 25 2/3+x,1/3+y,1/3+z 26 2/3-y,1/3+x-y,1/3+z 27 2/3-x+y,1/3-x,1/3+z 28 2/3+y,1/3+x,1/3-z 29 2/3-x,1/3-x+y,1/3-z 30 2/3+x-y,1/3-y,1/3-z 31 2/3-x,1/3-y,1/3-z 32 2/3+y,1/3-x+y,1/3-z 33 2/3+x-y,1/3+x,1/3-z 34 2/3-y,1/3-x,1/3+z 35 2/3+x,1/3+x-y,1/3+z 36 2/3-x+y,1/3+y,1/3+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ta Ta Uiso 0.00000 0.00000 0.50000 1.000 0.009(3) Cu Cu Uiso 0.00000 0.00000 0.00000 1.000 0.022(4) N N Uiso 0.00000 0.00000 0.119(2) 1.000 0.011(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu -1.9646 0.5888 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ta Ta -5.7959 5.2718 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N Ta N 103.6(8) 16_445 16_545 yes N Ta N 103.6(8) 16_445 16_555 yes N Ta N 103.6(8) 16_545 16_555 yes N Cu N 180.00 . 4_555 yes Ta N Cu 114.7(9) 13_444 . yes Ta N Cu 114.7(9) 13_544 . yes Ta N Cu 114.7(9) 13_554 . yes Ta N Ta 103.8(11) 13_444 13_544 yes Ta N Ta 103.8(11) 13_444 13_554 yes Ta N Ta 103.8(11) 13_544 13_554 yes 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 Ta N 1.995(15) 16_445 yes Ta N 1.995(15) 16_545 yes Ta N 1.995(15) 16_555 yes Cu N 2.08(3) . yes Cu N 2.08(3) 4_555 yes