The material described by Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to three equivalent Ba(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. is represented by the CIF file [CIF]
data_Ba2Ni3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   7.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.949
_symmetry_Int_Tables_number   1
_cell_volume   273.814
_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  0.669  0.334  0.409  1.0
  Ba  Ba1  1  0.334  0.669  0.591  1.0
  Ba  Ba2  1  0.834  0.169  0.909  1.0
  Ba  Ba3  1  0.169  0.834  0.091  1.0
  Ni  Ni4  1  0.172  0.325  0.258  1.0
  Ni  Ni5  1  0.325  0.172  0.742  1.0
  Ni  Ni6  1  0.825  0.672  0.758  1.0
  Ni  Ni7  1  0.672  0.825  0.242  1.0
  Ni  Ni8  1  0.028  0.028  0.500  1.0
  Ni  Ni9  1  0.528  0.528  0.000  1.0
  N  N10  1  0.922  0.070  0.277  1.0
  N  N11  1  0.070  0.922  0.723  1.0
  N  N12  1  0.570  0.422  0.777  1.0
  N  N13  1  0.422  0.570  0.223  1.0
[/CIF]
.
The material described by Ba2Ni3N2 crystallizes in the orthorhombic Aea2 space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to two equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to three equivalent Ba(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing NBa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 4-50°. is represented by the CIF file [CIF]
data_Ba2Ni3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   7.433
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.949
_symmetry_Int_Tables_number   1
_cell_volume   273.814
_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  0.669  0.334  0.409  1.0
  Ba  Ba1  1  0.334  0.669  0.591  1.0
  Ba  Ba2  1  0.834  0.169  0.909  1.0
  Ba  Ba3  1  0.169  0.834  0.091  1.0
  Ni  Ni4  1  0.172  0.325  0.258  1.0
  Ni  Ni5  1  0.325  0.172  0.742  1.0
  Ni  Ni6  1  0.825  0.672  0.758  1.0
  Ni  Ni7  1  0.672  0.825  0.242  1.0
  Ni  Ni8  1  0.028  0.028  0.500  1.0
  Ni  Ni9  1  0.528  0.528  0.000  1.0
  N  N10  1  0.922  0.070  0.277  1.0
  N  N11  1  0.070  0.922  0.723  1.0
  N  N12  1  0.570  0.422  0.777  1.0
  N  N13  1  0.422  0.570  0.223  1.0
[/CIF]
.