#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/8101633.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_8101633 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 1999 _publ_section_title ; Crystal structure of CaLi~2~[(Li~0.70~Fe~0.30~N]~2~ and SrLi~2~[(Li~0.54~Fe~0.46~N]~2~ ; loop_ _publ_author_name 'Klatyk, Jens' 'Kniep, R\"udiger ^1/2^' 'Kniep, R\"udiger ^1/2^' _chemical_formula_moiety CaLi~2~[(Li~0.70~Fe~0.30~N]~2~ _chemical_formula_structural Ca Li2 [(Li0.70 Fe0.30 N]2 _chemical_formula_sum 'Ca Fe.61 Li3.39 N2' _chemical_formula_weight 125.57 _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'I 41/a m d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z' 'y+1/4, x+1/4, z+3/4' 'y+1/4, -x+1/4, z+3/4' '-x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+3/4' '-y+3/4, -x+1/4, z+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' 'y+3/4, x+3/4, z+5/4' 'y+3/4, -x+3/4, z+5/4' '-x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+5/4' '-y+5/4, -x+3/4, z+5/4' '-x, -y, -z' '-x, y-1/2, -z' '-y-1/4, -x-1/4, -z-3/4' '-y-1/4, x-1/4, -z-3/4' 'x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-3/4' 'y-3/4, x-1/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' '-y+1/4, -x+1/4, -z-1/4' '-y+1/4, x+1/4, -z-1/4' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z-1/4' 'y-1/4, x+1/4, -z-1/4' _cell_length_a 3.7637(3) _cell_length_b 3.7637(4) _cell_length_c 26.168(3) _cell_angle_alpha 90.000(7) _cell_angle_beta 90.000(8) _cell_angle_gamma 90.00(9) _cell_volume 370.68(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.250 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0184 _refine_ls_wR_factor_obs 0.0496 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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca1 Ca 0.0000 0.7500 0.1250 0.0181(2) Uani 1 d S . . Fe1 Fe 0.0000 0.2500 0.30796(4) 0.0177(4) Uani 0.302(2) d SP . . Li1 Li 0.0000 0.2500 0.30796(4) 0.0177(4) Uani 0.698(2) d SP . . Li2 Li 0.0000 0.2500 0.77191(18) 0.0273(10) Uani 1 d S . . N1 N 0.0000 0.2500 0.06058(7) 0.0172(4) Uani 1 d S . . 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 Ca1 0.0185(3) 0.0185(3) 0.0172(3) 0.000 0.000 0.000 Fe1 0.0177(6) 0.0113(5) 0.0242(6) 0.000 0.000 0.000 Li1 0.0177(6) 0.0113(5) 0.0242(6) 0.000 0.000 0.000 Li2 0.021(2) 0.034(3) 0.026(2) 0.000 0.000 0.000 N1 0.0150(10) 0.0186(10) 0.0181(8) 0.000 0.000 0.000 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 Ca1 N1 2.5265(13) 19_666 ? Ca1 N1 2.5265(13) 19_566 ? Ca1 N1 2.5265(13) . ? Ca1 N1 2.5265(13) 1_565 ? Ca1 Li2 2.698(5) 17_566 ? Ca1 Li2 2.698(5) 11_453 ? Ca1 Li1 3.1875(6) 25_565 ? Ca1 Fe1 3.1875(6) 25_565 ? Ca1 Fe1 3.1875(6) 25_455 ? Ca1 Fe1 3.1875(6) 25_465 ? Ca1 Fe1 3.1875(6) 25 ? Ca1 Li1 3.1875(6) 25_465 ? Fe1 N1 1.8831(2) 11_454 ? Fe1 N1 1.8831(2) 11_444 ? Fe1 Li2 2.812(3) 17_556 ? Fe1 Li2 2.812(3) 17_566 ? Fe1 Li2 2.8236(16) 9_444 ? Fe1 Li2 2.8236(16) 9_554 ? Fe1 Li2 2.8236(16) 9_544 ? Fe1 Li2 2.8236(16) 9_454 ? Fe1 Ca1 3.1876(6) 25_565 ? Fe1 Ca1 3.1876(6) 25_455 ? Fe1 Ca1 3.1876(6) 25_465 ? Fe1 Ca1 3.1876(6) 25 ? Li2 N1 2.137(2) 3 ? Li2 N1 2.137(2) 3_455 ? Li2 N1 2.158(5) 27_556 ? Li2 Li2 2.204(5) 25_456 ? Li2 Li2 2.204(5) 25_556 ? Li2 Ca1 2.698(5) 17_566 ? Li2 Fe1 2.812(3) 17_556 ? Li2 Li1 2.812(3) 17_556 ? Li2 Fe1 2.812(3) 17_566 ? Li2 Li1 2.812(3) 17_566 ? Li2 Fe1 2.8236(16) 9 ? Li2 Li1 2.8236(16) 9 ? N1 Li1 1.88310(17) 3_454 ? N1 Fe1 1.88310(17) 3_454 ? N1 Li1 1.88310(17) 3_554 ? N1 Fe1 1.88310(17) 3_554 ? N1 Li2 2.137(2) 11_443 ? N1 Li2 2.137(2) 11_453 ? N1 Li2 2.158(5) 27_556 ? N1 Ca1 2.5265(13) 1_545 ?