#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000601.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_4000601 _journal_name_full 'Chemistry of Materials' _journal_year 2005 _chemical_formula_sum 'Al7 La2 Ni' _[local]_cod_chemical_formula_sum_orig 'Al7 La2 Ni1' _chemical_formula_weight 525.4 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4 m m' _symmetry_space_group_name_Hall 'I 4;-2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 -x,y,z 4 -x,-y,z 5 -y,-x,z 6 y,-x,z 7 x,-y,z 8 y,x,z 9 1/2+x,1/2+y,1/2+z 10 1/2-y,1/2+x,1/2+z 11 1/2-x,1/2+y,1/2+z 12 1/2-x,1/2-y,1/2+z 13 1/2-y,1/2-x,1/2+z 14 1/2+y,1/2-x,1/2+z 15 1/2+x,1/2-y,1/2+z 16 1/2+y,1/2+x,1/2+z _cell_length_a 6.221(3) _cell_length_b 6.221(3) _cell_length_c 21.403(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 828.3(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 4.2116 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.5 0.5 0 Uani 0.01358(18) 2 1 d . . . La2 La 0.5 0 0.25178(6) Uani 0.01460(15) 4 1 d . . . La3 La 0 0 0.00377(7) Uani 0.01377(19) 2 1 d . . . Ni4 Ni 0.5 0.5 0.18544(14) Uani 0.0127(5) 2 1 d . . . Al5 Al 0 0.5 0.43720(17) Uani 0.0093(8) 4 0.501(15) d . . . Al5ni Ni 0 0.5 0.4372 Uani 0.0093(8) 4 0.499(15) d . . . Al6 Al 0 0 0.1915(4) Uani 0.0129(13) 2 1 d . . . Al7 Al 0.2676(3) 0.2676(3) 0.1266(2) Uani 0.0106(4) 8 1 d . . . Al8 Al 0.7407(3) 0.7407(3) 0.3774(2) Uani 0.0106(4) 8 1 d . . . Al9 Al 0.5 0.5 0.2975(3) Uani 0.0090(7) 2 1 d . . . Al10 Al 0 0.5 0.0519(3) Uani 0.0106(10) 4 1 d . . . Al11 Al 0 0 0.3092(3) Uani 0.0091(10) 2 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 La1 La 0.0133(3) 0.0133(3) 0.0152(3) 0 0 0 La2 La 0.0149(3) 0.0149(3) 0.0142(3) 0 0 0 La3 La 0.0137(3) 0.0137(3) 0.0132(3) 0 0 0 Ni4 Ni 0.0127(8) 0.0127(8) 0.0130(7) 0 0 0 Al5 Al 0.0100(14) 0.0100(14) 0.0080(12) 0 0 0 Al5ni Ni 0.0100(14) 0.0100(14) 0.0080(12) 0 0 0 Al6 Al 0.0118(2) 0.0118(2) 0.0150(7) 0 0 0 Al7 Al 0.0119(7) 0.0119(7) 0.0091(7) -0.0003(2) -0.0018(2) -0.0018(2) Al8 Al 0.0094(7) 0.0094(7) 0.0124(7) 0.0004(2) 0.0019(2) 0.0019(2) Al9 Al 0.0082(12) 0.0082(12) 0.0107(12) 0 0 0 Al10 Al 0.0133(17) 0.0133(17) 0.0096(17) 0 0 0 Al11 Al 0.0117(17) 0.0117(17) 0.0054(17) 0 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La1 Ni4 . . 3.969(3) yes La1 Al5 . 9_544 3.3885(15) yes La1 Al5 . 9_554 3.3885(15) yes La1 Al5 . 10_554 3.3885(15) yes La1 Al5 . 10_654 3.3885(15) yes La1 Al7 . . 3.394(4) yes La1 Al7 . 2_655 3.394(4) yes La1 Al7 . 4_665 3.394(4) yes La1 Al7 . 6_565 3.394(4) yes La1 Al8 . 9_444 3.477(4) yes La1 Al8 . 10_644 3.477(4) yes La1 Al8 . 12_664 3.477(4) yes La1 Al8 . 14_464 3.477(4) yes La1 Al10 . . 3.303(2) yes La1 Al10 . 1_655 3.303(2) yes La1 Al10 . 2_655 3.303(2) yes La1 Al10 . 2_665 3.303(2) yes La2 Ni4 . 1_545 3.4193(14) yes La2 Ni4 . . 3.4193(14) yes La2 Al5 . 2_655 3.968(4) yes La2 Al6 . . 3.368(3) yes La2 Al6 . 1_655 3.368(3) yes La2 Al7 . . 3.470(4) yes La2 Al7 . 2_655 3.470(4) yes La2 Al7 . 4_655 3.470(4) yes La2 Al7 . 6_555 3.470(4) yes La2 Al8 . 1_545 3.475(4) yes La2 Al8 . 2_645 3.475(4) yes La2 Al8 . 4_665 3.475(4) yes La2 Al8 . 6_565 3.475(4) yes La2 Al9 . 1_545 3.261(2) yes La2 Al9 . . 3.261(2) yes La2 Al11 . . 3.344(2) yes La2 Al11 . 1_655 3.344(2) yes La3 Al5 . 9_444 3.4213(17) yes La3 Al5 . 9_544 3.4213(17) yes La3 Al5 . 10_544 3.4213(17) yes La3 Al5 . 10_554 3.4213(17) yes La3 Al5ni . 9_444 3.4579(7) yes La3 Al5ni . 9_544 3.4579(7) yes La3 Al5ni . 10_544 3.4579(7) yes La3 Al5ni . 10_554 3.4579(7) yes La3 Al7 . . 3.529(4) yes La3 Al7 . 2_555 3.529(4) yes La3 Al7 . 4_555 3.529(4) yes La3 Al7 . 6_555 3.529(4) yes La3 Al8 . 9_444 3.434(4) yes La3 Al8 . 10_544 3.434(4) yes La3 Al8 . 12_554 3.434(4) yes La3 Al8 . 14_454 3.434(4) yes La3 Al10 . 1_545 3.277(2) yes La3 Al10 . . 3.277(2) yes La3 Al10 . 2_555 3.277(2) yes La3 Al10 . 2_655 3.277(2) yes Ni4 Al7 . . 2.401(4) yes Ni4 Al7 . 2_655 2.401(4) yes Ni4 Al7 . 4_665 2.401(4) yes Ni4 Al7 . 6_565 2.401(4) yes Ni4 Al9 . . 2.399(7) yes Al5 Al8 . 1_455 2.546(4) yes Al5 Al8 . 2_655 2.546(4) yes Al5 Al8 . 4_665 2.546(4) yes Al5 Al8 . 6_465 2.546(4) yes Al5 Al10 . 10_555 2.455(8) yes Al6 Al7 . . 2.733(5) yes Al6 Al7 . 2_555 2.733(5) yes Al6 Al7 . 4_555 2.733(5) yes Al6 Al7 . 6_555 2.733(5) yes Al6 Al11 . . 2.520(11) yes Al7 Al7 . 2_555 3.330(3) yes Al7 Al7 . 2_655 2.891(3) yes Al7 Al7 . 6_555 3.330(3) yes Al7 Al7 . 6_565 2.891(3) yes Al7 Al10 . . 2.723(5) yes Al7 Al10 . 2_655 2.723(5) yes Al8 Al8 . 2_655 2.994(3) yes Al8 Al8 . 2_755 3.227(3) yes Al8 Al8 . 6_565 2.994(3) yes Al8 Al8 . 6_575 3.227(3) yes Al8 Al9 . . 2.722(5) yes Al8 Al11 . 1_665 2.709(5) yes