The compound described by ZrMnN2 crystallizes in the orthorhombic Pna2_1 space group. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Mn(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Mn(1)N5 trigonal bipyramids. Mn(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MnN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Mn(1)N5 trigonal bipyramids, edges with two equivalent Mn(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and two equivalent Mn(1) atoms to form NZr3Mn2 trigonal bipyramids that share corners with four equivalent N(2)Zr2Mn3 trigonal bipyramids, corners with four equivalent N(1)Zr3Mn2 trigonal bipyramids, edges with two equivalent N(1)Zr3Mn2 trigonal bipyramids, and edges with four equivalent N(2)Zr2Mn3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Zr(1) and three equivalent Mn(1) atoms to form NZr2Mn3 trigonal bipyramids that share corners with four equivalent N(2)Zr2Mn3 trigonal bipyramids, corners with four equivalent N(1)Zr3Mn2 trigonal bipyramids, edges with two equivalent N(2)Zr2Mn3 trigonal bipyramids, and edges with four equivalent N(1)Zr3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrMnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   7.390
_cell_length_c   4.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.523
_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
  Zr  Zr0  1  0.595  0.370  0.936  1.0
  Zr  Zr1  1  0.405  0.630  0.436  1.0
  Zr  Zr2  1  0.905  0.870  0.436  1.0
  Zr  Zr3  1  0.095  0.130  0.936  1.0
  Mn  Mn4  1  0.578  0.873  0.936  1.0
  Mn  Mn5  1  0.422  0.127  0.436  1.0
  Mn  Mn6  1  0.922  0.373  0.436  1.0
  Mn  Mn7  1  0.078  0.627  0.936  1.0
  N  N8  1  0.582  0.378  0.436  1.0
  N  N9  1  0.418  0.622  0.936  1.0
  N  N10  1  0.918  0.878  0.936  1.0
  N  N11  1  0.082  0.122  0.436  1.0
  N  N12  1  0.572  0.879  0.434  1.0
  N  N13  1  0.428  0.121  0.934  1.0
  N  N14  1  0.928  0.379  0.934  1.0
  N  N15  1  0.072  0.621  0.434  1.0
[/CIF]
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The compound described by ZrMnN2 crystallizes in the orthorhombic Pna2_1 space group. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Mn(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Mn(1)N5 trigonal bipyramids. Mn(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MnN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Mn(1)N5 trigonal bipyramids, edges with two equivalent Mn(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and two equivalent Mn(1) atoms to form NZr3Mn2 trigonal bipyramids that share corners with four equivalent N(2)Zr2Mn3 trigonal bipyramids, corners with four equivalent N(1)Zr3Mn2 trigonal bipyramids, edges with two equivalent N(1)Zr3Mn2 trigonal bipyramids, and edges with four equivalent N(2)Zr2Mn3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Zr(1) and three equivalent Mn(1) atoms to form NZr2Mn3 trigonal bipyramids that share corners with four equivalent N(2)Zr2Mn3 trigonal bipyramids, corners with four equivalent N(1)Zr3Mn2 trigonal bipyramids, edges with two equivalent N(2)Zr2Mn3 trigonal bipyramids, and edges with four equivalent N(1)Zr3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ZrMnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   7.390
_cell_length_c   4.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.523
_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
  Zr  Zr0  1  0.595  0.370  0.936  1.0
  Zr  Zr1  1  0.405  0.630  0.436  1.0
  Zr  Zr2  1  0.905  0.870  0.436  1.0
  Zr  Zr3  1  0.095  0.130  0.936  1.0
  Mn  Mn4  1  0.578  0.873  0.936  1.0
  Mn  Mn5  1  0.422  0.127  0.436  1.0
  Mn  Mn6  1  0.922  0.373  0.436  1.0
  Mn  Mn7  1  0.078  0.627  0.936  1.0
  N  N8  1  0.582  0.378  0.436  1.0
  N  N9  1  0.418  0.622  0.936  1.0
  N  N10  1  0.918  0.878  0.936  1.0
  N  N11  1  0.082  0.122  0.436  1.0
  N  N12  1  0.572  0.879  0.434  1.0
  N  N13  1  0.428  0.121  0.934  1.0
  N  N14  1  0.928  0.379  0.934  1.0
  N  N15  1  0.072  0.621  0.434  1.0
[/CIF]
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