#------------------------------------------------------------------------------ #$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102764.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102764 loop_ _publ_author_name 'Wu, Hui' 'Hartman, Michael R.' 'Udovic, Terrence J.' 'Rush, John J.' 'Zhou, Wei' 'Bowman Jr, Robert C.' 'Vajo, John J.' _publ_section_title ; Structure of the novel ternary hydrides Li~4~Tt~2~D (Tt = Si and Ge) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 63 _journal_page_last 68 _journal_volume 63 _journal_year 2007 _chemical_formula_sum 'D Li' _chemical_formula_weight 8.95 _chemical_name_systematic ' ?' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 4.0735(10) _cell_length_b 4.0735 _cell_length_c 4.0735 _cell_volume 67.59(5) _[local]_cod_data_source_file ws5053.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z loop_ _atom_type_symbol Li D loop_ _atom_site_type_symbol _atom_site_label _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 Li Li 0.0 0.0 0.0 0.01004 Uiso 1.0 D D 0.5 0.5 0.5 0.2827 Uiso 1.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Li Li 101_544 2.8804(5) N Li Li 101_545 2.8804(5) N Li Li 101_554 2.8804(5) N Li Li 101_555 2.8804(5) N Li Li 201_454 2.8804(5) N Li Li 201_455 2.8804(5) N Li Li 201_554 2.8804(5) N Li Li 201_555 2.8804(5) N Li Li 301_445 2.8804(7) N Li Li 301_455 2.8804(7) N Li Li 301_545 2.8804(7) N Li Li 301_555 2.8804(7) N Li D 101_444 2.0367(5) N Li D 101_544 2.0367(5) N Li D 201_444 2.0367(5) N Li D 201_454 2.0367(5) N Li D 301_444 2.0367(5) N Li D 301_445 2.0367(5) N D Li 101_555 2.0367(5) N D Li 101_655 2.0367(5) N D Li 201_555 2.0367(5) N D Li 201_565 2.0367(5) N D Li 301_555 2.0367(5) N D Li 301_556 2.0367(5) N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Li Li Li 101_544 101_545 90.00(2) N Li Li Li 101_544 101_554 90.00(2) N Li Li Li 101_544 101_555 180.0 N Li Li Li 101_544 201_454 60.000(12) N Li Li Li 101_544 201_455 120.000(12) N Li Li Li 101_544 201_554 60.000(12) N Li Li Li 101_544 201_555 120.000(12) N Li Li Li 101_544 301_445 60.000(6) N Li Li Li 101_544 301_455 120.000(6) N Li Li Li 101_544 301_545 60.000(6) N Li Li Li 101_544 301_555 120.000(6) N Li Li D 101_544 101_444 90.0 N Li Li D 101_544 101_544 90.0 N Li Li D 101_544 201_444 45.000(10) N Li Li D 101_544 201_454 135.000(10) N Li Li D 101_544 301_444 45.000(10) N Li Li D 101_544 301_445 135.000(10) N Li Li Li 101_545 101_554 180.0 N Li Li Li 101_545 101_555 90.00(2) N Li Li Li 101_545 201_454 120.000(12) N Li Li Li 101_545 201_455 60.000(12) N Li Li Li 101_545 201_554 120.000(12) N Li Li Li 101_545 201_555 60.000(12) N Li Li Li 101_545 301_445 60.000(6) N Li Li Li 101_545 301_455 120.000(6) N Li Li Li 101_545 301_545 60.000(6) N Li Li Li 101_545 301_555 120.000(6) N Li Li D 101_545 101_444 90.0 N Li Li D 101_545 101_544 90.0 N Li Li D 101_545 201_444 45.000(10) N Li Li D 101_545 201_454 135.000(10) N Li Li D 101_545 301_444 135.000(10) N Li Li D 101_545 301_445 45.000(10) N Li Li Li 101_554 101_555 90.00(2) N Li Li Li 101_554 201_454 60.000(12) N Li Li Li 101_554 201_455 120.000(12) N Li Li Li 101_554 201_554 60.000(12) N Li Li Li 101_554 201_555 120.000(12) N Li Li Li 101_554 301_445 120.000(6) N Li Li Li 101_554 301_455 60.000(6) N Li Li Li 101_554 301_545 120.000(6) N Li Li Li 101_554 301_555 60.000(6) N Li Li D 101_554 101_444 90.0 N Li Li D 101_554 101_544 90.0 N Li Li D 101_554 201_444 135.000(10) N Li Li D 101_554 201_454 45.000(10) N Li Li D 101_554 301_444 45.000(10) N Li Li D 101_554 301_445 135.000(10) N Li Li Li 101_555 201_454 120.000(12) N Li Li Li 101_555 201_455 60.000(12) N Li Li Li 101_555 201_554 120.000(12) N Li Li Li 101_555 201_555 60.000(12) N Li Li Li 101_555 301_445 120.000(6) N Li Li Li 101_555 301_455 60.000(6) N Li Li Li 101_555 301_545 120.000(6) N Li Li Li 101_555 301_555 60.000(6) N Li Li D 101_555 101_444 90.0 N Li Li D 101_555 101_544 90.0 N Li Li D 101_555 201_444 135.000(10) N Li Li D 101_555 201_454 45.000(10) N Li Li D 101_555 301_444 135.000(10) N Li Li D 101_555 301_445 45.000(10) N Li Li Li 201_454 201_455 90.00(2) N Li Li Li 201_454 201_554 90.00(2) N Li Li Li 201_454 201_555 180.0 N Li Li Li 201_454 301_445 60.000(6) N Li Li Li 201_454 301_455 60.000(6) N Li Li Li 201_454 301_545 120.000(6) N Li Li Li 201_454 301_555 120.000(6) N Li Li D 201_454 101_444 45.000(10) N Li Li D 201_454 101_544 135.000(10) N Li Li D 201_454 201_444 90.0 N Li Li D 201_454 201_454 90.0 N Li Li D 201_454 301_444 45.000(10) N Li Li D 201_454 301_445 135.000(10) N Li Li Li 201_455 201_554 180.0 N Li Li Li 201_455 201_555 90.00(2) N Li Li Li 201_455 301_445 60.000(6) N Li Li Li 201_455 301_455 60.000(6) N Li Li Li 201_455 301_545 120.000(6) N Li Li Li 201_455 301_555 120.000(6) N Li Li D 201_455 101_444 45.000(10) N Li Li D 201_455 101_544 135.000(10) N Li Li D 201_455 201_444 90.0 N Li Li D 201_455 201_454 90.0 N Li Li D 201_455 301_444 135.000(10) N Li Li D 201_455 301_445 45.000(10) N Li Li Li 201_554 201_555 90.00(2) N Li Li Li 201_554 301_445 120.000(6) N Li Li Li 201_554 301_455 120.000(6) N Li Li Li 201_554 301_545 60.000(6) N Li Li Li 201_554 301_555 60.000(6) N Li Li D 201_554 101_444 135.000(10) N Li Li D 201_554 101_544 45.000(10) N Li Li D 201_554 201_444 90.0 N Li Li D 201_554 201_454 90.0 N Li Li D 201_554 301_444 45.000(10) N Li Li D 201_554 301_445 135.000(10) N Li Li Li 201_555 301_445 120.000(6) N Li Li Li 201_555 301_455 120.000(6) N Li Li Li 201_555 301_545 60.000(6) N Li Li Li 201_555 301_555 60.000(6) N Li Li D 201_555 101_444 135.000(10) N Li Li D 201_555 101_544 45.000(10) N Li Li D 201_555 201_444 90.0 N Li Li D 201_555 201_454 90.0 N Li Li D 201_555 301_444 135.000(10) N Li Li D 201_555 301_445 45.000(10) N Li Li Li 301_445 301_455 90.0 N Li Li Li 301_445 301_545 90.0 N Li Li Li 301_445 301_555 180.0 N Li Li D 301_445 101_444 45.0 N Li Li D 301_445 101_544 135.0 N Li Li D 301_445 201_444 45.0 N Li Li D 301_445 201_454 135.0 N Li Li D 301_445 301_444 90.0 N Li Li D 301_445 301_445 90.0 N Li Li Li 301_455 301_545 180.0 N Li Li Li 301_455 301_555 90.0 N Li Li D 301_455 101_444 45.0 N Li Li D 301_455 101_544 135.0 N Li Li D 301_455 201_444 135.0 N Li Li D 301_455 201_454 45.0 N Li Li D 301_455 301_444 90.0 N Li Li D 301_455 301_445 90.0 N Li Li Li 301_545 301_555 90.0 N Li Li D 301_545 101_444 135.0 N Li Li D 301_545 101_544 45.0 N Li Li D 301_545 201_444 45.0 N Li Li D 301_545 201_454 135.0 N Li Li D 301_545 301_444 90.0 N Li Li D 301_545 301_445 90.0 N Li Li D 301_555 101_444 135.0 N Li Li D 301_555 101_544 45.0 N Li Li D 301_555 201_444 135.0 N Li Li D 301_555 201_454 45.0 N Li Li D 301_555 301_444 90.0 N Li Li D 301_555 301_445 90.0 N D Li D 101_444 101_544 180.0 N D Li D 101_444 201_444 90.0 N D Li D 101_444 201_454 90.0 N D Li D 101_444 301_444 90.0 N D Li D 101_444 301_445 90.0 N D Li D 101_544 201_444 90.0 N D Li D 101_544 201_454 90.0 N D Li D 101_544 301_444 90.0 N D Li D 101_544 301_445 90.0 N D Li D 201_444 201_454 180.0 N D Li D 201_444 301_444 90.0 N D Li D 201_444 301_445 90.0 N D Li D 201_454 301_444 90.0 N D Li D 201_454 301_445 90.0 N D Li D 301_444 301_445 180.0 N Li D Li 101_555 101_655 180.0 N Li D Li 101_555 201_555 90.0 N Li D Li 101_555 201_565 90.0 N Li D Li 101_555 301_555 90.0 N Li D Li 101_555 301_556 90.0 N Li D Li 101_655 201_555 90.0 N Li D Li 101_655 201_565 90.0 N Li D Li 101_655 301_555 90.0 N Li D Li 101_655 301_556 90.0 N Li D Li 201_555 201_565 180.0 N Li D Li 201_555 301_555 90.0 N Li D Li 201_555 301_556 90.0 N Li D Li 201_565 301_555 90.0 N Li D Li 201_565 301_556 90.0 N Li D Li 301_555 301_556 180.0 N