The material structure described by Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ru(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ru(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Ru(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. Ru(1) is bonded to four equivalent N(1) atoms to form RuN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. N(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NLi6Ru pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   6.674
_cell_length_c   4.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.571
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.000  0.500  0.597  1.0
  Li  Li1  1  0.500  0.000  0.903  1.0
  Li  Li2  1  0.500  0.000  0.403  1.0
  Li  Li3  1  0.000  0.500  0.097  1.0
  Li  Li4  1  0.214  0.214  0.500  1.0
  Li  Li5  1  0.786  0.786  0.500  1.0
  Li  Li6  1  0.714  0.714  0.000  1.0
  Li  Li7  1  0.286  0.286  0.000  1.0
  Li  Li8  1  0.786  0.214  0.500  1.0
  Li  Li9  1  0.214  0.786  0.500  1.0
  Li  Li10  1  0.286  0.714  0.000  1.0
  Li  Li11  1  0.714  0.286  0.000  1.0
  Ru  Ru12  1  0.500  0.500  0.500  1.0
  Ru  Ru13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.254  0.500  0.309  1.0
  N  N15  1  0.746  0.500  0.309  1.0
  N  N16  1  0.754  0.000  0.191  1.0
  N  N17  1  0.246  0.000  0.191  1.0
  N  N18  1  0.500  0.254  0.691  1.0
  N  N19  1  0.500  0.746  0.691  1.0
  N  N20  1  0.000  0.754  0.809  1.0
  N  N21  1  0.000  0.246  0.809  1.0
[/CIF]
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The material structure described by Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with four equivalent Ru(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent N(1) atoms to form distorted LiN4 tetrahedra that share corners with two equivalent Ru(1)N4 tetrahedra, corners with four equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra,  an edgeedge with one Ru(1)N4 tetrahedra, edges with two equivalent Li(1)N4 tetrahedra, and edges with two equivalent Li(2)N4 tetrahedra. Ru(1) is bonded to four equivalent N(1) atoms to form RuN4 tetrahedra that share corners with eight equivalent Li(1)N4 tetrahedra, corners with eight equivalent Li(2)N4 tetrahedra, and edges with four equivalent Li(2)N4 tetrahedra. N(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NLi6Ru pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   6.674
_cell_length_c   4.930
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.571
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.000  0.500  0.597  1.0
  Li  Li1  1  0.500  0.000  0.903  1.0
  Li  Li2  1  0.500  0.000  0.403  1.0
  Li  Li3  1  0.000  0.500  0.097  1.0
  Li  Li4  1  0.214  0.214  0.500  1.0
  Li  Li5  1  0.786  0.786  0.500  1.0
  Li  Li6  1  0.714  0.714  0.000  1.0
  Li  Li7  1  0.286  0.286  0.000  1.0
  Li  Li8  1  0.786  0.214  0.500  1.0
  Li  Li9  1  0.214  0.786  0.500  1.0
  Li  Li10  1  0.286  0.714  0.000  1.0
  Li  Li11  1  0.714  0.286  0.000  1.0
  Ru  Ru12  1  0.500  0.500  0.500  1.0
  Ru  Ru13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.254  0.500  0.309  1.0
  N  N15  1  0.746  0.500  0.309  1.0
  N  N16  1  0.754  0.000  0.191  1.0
  N  N17  1  0.246  0.000  0.191  1.0
  N  N18  1  0.500  0.254  0.691  1.0
  N  N19  1  0.500  0.746  0.691  1.0
  N  N20  1  0.000  0.754  0.809  1.0
  N  N21  1  0.000  0.246  0.809  1.0
[/CIF]
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