The crystal structure described by Ba3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NBa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Mn(1), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Ba3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   7.475
_cell_length_c   8.997
_cell_angle_alpha   108.216
_cell_angle_beta   104.015
_cell_angle_gamma   95.481
_symmetry_Int_Tables_number   1
_cell_volume   361.394
_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
  Ba  Ba0  1  0.808  0.421  0.610  1.0
  Ba  Ba1  1  0.192  0.579  0.390  1.0
  Ba  Ba2  1  0.653  0.864  0.878  1.0
  Ba  Ba3  1  0.347  0.136  0.122  1.0
  Ba  Ba4  1  0.655  0.681  0.215  1.0
  Ba  Ba5  1  0.345  0.319  0.785  1.0
  Mn  Mn6  1  0.915  0.324  0.973  1.0
  Mn  Mn7  1  0.085  0.676  0.027  1.0
  Mn  Mn8  1  0.679  0.971  0.579  1.0
  Mn  Mn9  1  0.321  0.029  0.421  1.0
  Mn  Mn10  1  0.074  0.890  0.711  1.0
  Mn  Mn11  1  0.926  0.110  0.289  1.0
  N  N12  1  0.911  0.124  0.780  1.0
  N  N13  1  0.089  0.876  0.220  1.0
  N  N14  1  0.786  0.746  0.541  1.0
  N  N15  1  0.214  0.254  0.459  1.0
  N  N16  1  0.781  0.527  0.931  1.0
  N  N17  1  0.219  0.473  0.069  1.0
  N  N18  1  0.367  0.953  0.605  1.0
  N  N19  1  0.633  0.047  0.395  1.0
  N  N20  1  0.147  0.776  0.877  1.0
  N  N21  1  0.853  0.224  0.123  1.0
[/CIF]
.
The crystal structure described by Ba3Mn3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NBa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(3), and two equivalent Mn(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Mn(1), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Ba3Mn3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   7.475
_cell_length_c   8.997
_cell_angle_alpha   108.216
_cell_angle_beta   104.015
_cell_angle_gamma   95.481
_symmetry_Int_Tables_number   1
_cell_volume   361.394
_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
  Ba  Ba0  1  0.808  0.421  0.610  1.0
  Ba  Ba1  1  0.192  0.579  0.390  1.0
  Ba  Ba2  1  0.653  0.864  0.878  1.0
  Ba  Ba3  1  0.347  0.136  0.122  1.0
  Ba  Ba4  1  0.655  0.681  0.215  1.0
  Ba  Ba5  1  0.345  0.319  0.785  1.0
  Mn  Mn6  1  0.915  0.324  0.973  1.0
  Mn  Mn7  1  0.085  0.676  0.027  1.0
  Mn  Mn8  1  0.679  0.971  0.579  1.0
  Mn  Mn9  1  0.321  0.029  0.421  1.0
  Mn  Mn10  1  0.074  0.890  0.711  1.0
  Mn  Mn11  1  0.926  0.110  0.289  1.0
  N  N12  1  0.911  0.124  0.780  1.0
  N  N13  1  0.089  0.876  0.220  1.0
  N  N14  1  0.786  0.746  0.541  1.0
  N  N15  1  0.214  0.254  0.459  1.0
  N  N16  1  0.781  0.527  0.931  1.0
  N  N17  1  0.219  0.473  0.069  1.0
  N  N18  1  0.367  0.953  0.605  1.0
  N  N19  1  0.633  0.047  0.395  1.0
  N  N20  1  0.147  0.776  0.877  1.0
  N  N21  1  0.853  0.224  0.123  1.0
[/CIF]
.