The compound described by Ba2TaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. Ta(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing TaN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ta(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ta(1) atom. In the third N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_Ba2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   6.719
_cell_length_c   13.368
_cell_angle_alpha   89.500
_cell_angle_beta   89.500
_cell_angle_gamma   125.086
_symmetry_Int_Tables_number   1
_cell_volume   493.750
_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  0.052  0.447  0.141  1.0
  Ba  Ba1  1  0.870  0.643  0.423  1.0
  Ba  Ba2  1  0.643  0.870  0.923  1.0
  Ba  Ba3  1  0.130  0.357  0.577  1.0
  Ba  Ba4  1  0.948  0.553  0.859  1.0
  Ba  Ba5  1  0.447  0.052  0.641  1.0
  Ba  Ba6  1  0.553  0.948  0.359  1.0
  Ba  Ba7  1  0.357  0.130  0.077  1.0
  Ta  Ta8  1  0.255  0.263  0.334  1.0
  Ta  Ta9  1  0.737  0.745  0.166  1.0
  Ta  Ta10  1  0.745  0.737  0.666  1.0
  Ta  Ta11  1  0.263  0.255  0.834  1.0
  N  N12  1  0.138  0.317  0.949  1.0
  N  N13  1  0.683  0.862  0.551  1.0
  N  N14  1  0.862  0.683  0.051  1.0
  N  N15  1  0.317  0.138  0.449  1.0
  N  N16  1  0.993  0.007  0.750  1.0
  N  N17  1  0.007  0.993  0.250  1.0
  N  N18  1  0.444  0.556  0.750  1.0
  N  N19  1  0.556  0.444  0.250  1.0
  N  N20  1  0.854  0.538  0.629  1.0
  N  N21  1  0.538  0.854  0.129  1.0
  N  N22  1  0.146  0.462  0.371  1.0
  N  N23  1  0.462  0.146  0.871  1.0
[/CIF]
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The compound described by Ba2TaN3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. Ta(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form corner-sharing TaN4 tetrahedra. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 1-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Ta(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Ta(1) atom. In the third N site, N(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_Ba2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   6.719
_cell_length_c   13.368
_cell_angle_alpha   89.500
_cell_angle_beta   89.500
_cell_angle_gamma   125.086
_symmetry_Int_Tables_number   1
_cell_volume   493.750
_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  0.052  0.447  0.141  1.0
  Ba  Ba1  1  0.870  0.643  0.423  1.0
  Ba  Ba2  1  0.643  0.870  0.923  1.0
  Ba  Ba3  1  0.130  0.357  0.577  1.0
  Ba  Ba4  1  0.948  0.553  0.859  1.0
  Ba  Ba5  1  0.447  0.052  0.641  1.0
  Ba  Ba6  1  0.553  0.948  0.359  1.0
  Ba  Ba7  1  0.357  0.130  0.077  1.0
  Ta  Ta8  1  0.255  0.263  0.334  1.0
  Ta  Ta9  1  0.737  0.745  0.166  1.0
  Ta  Ta10  1  0.745  0.737  0.666  1.0
  Ta  Ta11  1  0.263  0.255  0.834  1.0
  N  N12  1  0.138  0.317  0.949  1.0
  N  N13  1  0.683  0.862  0.551  1.0
  N  N14  1  0.862  0.683  0.051  1.0
  N  N15  1  0.317  0.138  0.449  1.0
  N  N16  1  0.993  0.007  0.750  1.0
  N  N17  1  0.007  0.993  0.250  1.0
  N  N18  1  0.444  0.556  0.750  1.0
  N  N19  1  0.556  0.444  0.250  1.0
  N  N20  1  0.854  0.538  0.629  1.0
  N  N21  1  0.538  0.854  0.129  1.0
  N  N22  1  0.146  0.462  0.371  1.0
  N  N23  1  0.462  0.146  0.871  1.0
[/CIF]
.