The compound described by Ba2RuN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Ru(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Ru(1)N4 tetrahedra. Ru(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form RuN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Ru(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 10-63°. In the third N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 17-63°. is represented by the CIF card [CIF]
data_Ba2RuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.678
_cell_length_b   11.933
_cell_length_c   13.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   153.315
_symmetry_Int_Tables_number   1
_cell_volume   470.126
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.500  0.064  0.863  1.0
  Ba  Ba1  1  0.500  0.564  0.637  1.0
  Ba  Ba2  1  0.500  0.936  0.137  1.0
  Ba  Ba3  1  0.500  0.436  0.363  1.0
  Ba  Ba4  1  0.500  0.861  0.581  1.0
  Ba  Ba5  1  0.500  0.360  0.919  1.0
  Ba  Ba6  1  0.500  0.139  0.419  1.0
  Ba  Ba7  1  0.500  0.640  0.081  1.0
  Ru  Ru8  1  0.500  0.239  0.665  1.0
  Ru  Ru9  1  0.500  0.739  0.835  1.0
  Ru  Ru10  1  0.500  0.761  0.335  1.0
  Ru  Ru11  1  0.500  0.261  0.165  1.0
  N  N12  1  0.000  0.511  0.750  1.0
  N  N13  1  0.000  0.489  0.250  1.0
  N  N14  1  0.500  0.084  0.629  1.0
  N  N15  1  0.500  0.583  0.871  1.0
  N  N16  1  0.500  0.916  0.371  1.0
  N  N17  1  0.500  0.417  0.129  1.0
  N  N18  1  0.500  0.162  0.052  1.0
  N  N19  1  0.500  0.662  0.448  1.0
  N  N20  1  0.500  0.838  0.948  1.0
  N  N21  1  0.500  0.338  0.552  1.0
  N  N22  1  0.000  0.011  0.750  1.0
  N  N23  1  0.000  0.989  0.250  1.0
[/CIF]
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The compound described by Ba2RuN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Ru(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Ru(1)N4 tetrahedra. Ru(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form RuN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Ru(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ru(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 10-63°. In the third N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 17-63°. is represented by the CIF card [CIF]
data_Ba2RuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.678
_cell_length_b   11.933
_cell_length_c   13.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.003
_cell_angle_gamma   153.315
_symmetry_Int_Tables_number   1
_cell_volume   470.126
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.500  0.064  0.863  1.0
  Ba  Ba1  1  0.500  0.564  0.637  1.0
  Ba  Ba2  1  0.500  0.936  0.137  1.0
  Ba  Ba3  1  0.500  0.436  0.363  1.0
  Ba  Ba4  1  0.500  0.861  0.581  1.0
  Ba  Ba5  1  0.500  0.360  0.919  1.0
  Ba  Ba6  1  0.500  0.139  0.419  1.0
  Ba  Ba7  1  0.500  0.640  0.081  1.0
  Ru  Ru8  1  0.500  0.239  0.665  1.0
  Ru  Ru9  1  0.500  0.739  0.835  1.0
  Ru  Ru10  1  0.500  0.761  0.335  1.0
  Ru  Ru11  1  0.500  0.261  0.165  1.0
  N  N12  1  0.000  0.511  0.750  1.0
  N  N13  1  0.000  0.489  0.250  1.0
  N  N14  1  0.500  0.084  0.629  1.0
  N  N15  1  0.500  0.583  0.871  1.0
  N  N16  1  0.500  0.916  0.371  1.0
  N  N17  1  0.500  0.417  0.129  1.0
  N  N18  1  0.500  0.162  0.052  1.0
  N  N19  1  0.500  0.662  0.448  1.0
  N  N20  1  0.500  0.838  0.948  1.0
  N  N21  1  0.500  0.338  0.552  1.0
  N  N22  1  0.000  0.011  0.750  1.0
  N  N23  1  0.000  0.989  0.250  1.0
[/CIF]
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