The material structure described by Ba4ZrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with two equivalent Ba(4)N5 square pyramids, corners with four equivalent Zr(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ba(4)N5 square pyramids, corners with three equivalent Zr(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids, edges with three equivalent Ba(4)N5 square pyramids,  an edgeedge with one Zr(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. In the fourth Ba site, Ba(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 square pyramids that share  a cornercorner with one Zr(1)N4 tetrahedra, corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with two equivalent Ba(2)N4 trigonal pyramids, edges with two equivalent Ba(4)N5 square pyramids, edges with two equivalent Zr(1)N4 tetrahedra, and edges with three equivalent Ba(3)N5 trigonal bipyramids. Zr(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form ZrN4 tetrahedra that share  a cornercorner with one Ba(4)N5 square pyramid, corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, edges with two equivalent Ba(4)N5 square pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 12-27°. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth N site, N(4) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 12-27°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   6.963
_cell_length_c   10.083
_cell_angle_alpha   71.725
_cell_angle_beta   79.124
_cell_angle_gamma   65.870
_symmetry_Int_Tables_number   1
_cell_volume   421.392
_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  0.769  0.578  0.162  1.0
  Ba  Ba1  1  0.231  0.422  0.838  1.0
  Ba  Ba2  1  0.749  0.235  0.968  1.0
  Ba  Ba3  1  0.251  0.765  0.032  1.0
  Ba  Ba4  1  0.721  0.491  0.565  1.0
  Ba  Ba5  1  0.279  0.509  0.435  1.0
  Ba  Ba6  1  0.220  0.972  0.616  1.0
  Ba  Ba7  1  0.780  0.028  0.384  1.0
  Zr  Zr8  1  0.720  0.844  0.758  1.0
  Zr  Zr9  1  0.280  0.156  0.242  1.0
  N  N10  1  0.960  0.683  0.624  1.0
  N  N11  1  0.040  0.317  0.376  1.0
  N  N12  1  0.893  0.820  0.921  1.0
  N  N13  1  0.107  0.180  0.079  1.0
  N  N14  1  0.520  0.664  0.813  1.0
  N  N15  1  0.480  0.336  0.187  1.0
  N  N16  1  0.455  0.843  0.372  1.0
  N  N17  1  0.545  0.157  0.628  1.0
[/CIF]
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The material structure described by Ba4ZrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted BaN4 trigonal pyramids that share corners with two equivalent Ba(4)N5 square pyramids, corners with four equivalent Zr(1)N4 tetrahedra, corners with two equivalent Ba(3)N5 trigonal bipyramids, and edges with two equivalent Ba(2)N4 trigonal pyramids. In the third Ba site, Ba(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ba(4)N5 square pyramids, corners with three equivalent Zr(1)N4 tetrahedra, corners with two equivalent Ba(2)N4 trigonal pyramids, edges with three equivalent Ba(4)N5 square pyramids,  an edgeedge with one Zr(1)N4 tetrahedra, and edges with two equivalent Ba(3)N5 trigonal bipyramids. In the fourth Ba site, Ba(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted BaN5 square pyramids that share  a cornercorner with one Zr(1)N4 tetrahedra, corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with two equivalent Ba(2)N4 trigonal pyramids, edges with two equivalent Ba(4)N5 square pyramids, edges with two equivalent Zr(1)N4 tetrahedra, and edges with three equivalent Ba(3)N5 trigonal bipyramids. Zr(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form ZrN4 tetrahedra that share  a cornercorner with one Ba(4)N5 square pyramid, corners with three equivalent Ba(3)N5 trigonal bipyramids, corners with four equivalent Ba(2)N4 trigonal pyramids, edges with two equivalent Ba(4)N5 square pyramids, and  an edgeedge with one Ba(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 12-27°. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Zr(1) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth N site, N(4) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing NBa5Zr octahedra. The corner-sharing octahedral tilt angles range from 12-27°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.943
_cell_length_b   6.963
_cell_length_c   10.083
_cell_angle_alpha   71.725
_cell_angle_beta   79.124
_cell_angle_gamma   65.870
_symmetry_Int_Tables_number   1
_cell_volume   421.392
_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  0.769  0.578  0.162  1.0
  Ba  Ba1  1  0.231  0.422  0.838  1.0
  Ba  Ba2  1  0.749  0.235  0.968  1.0
  Ba  Ba3  1  0.251  0.765  0.032  1.0
  Ba  Ba4  1  0.721  0.491  0.565  1.0
  Ba  Ba5  1  0.279  0.509  0.435  1.0
  Ba  Ba6  1  0.220  0.972  0.616  1.0
  Ba  Ba7  1  0.780  0.028  0.384  1.0
  Zr  Zr8  1  0.720  0.844  0.758  1.0
  Zr  Zr9  1  0.280  0.156  0.242  1.0
  N  N10  1  0.960  0.683  0.624  1.0
  N  N11  1  0.040  0.317  0.376  1.0
  N  N12  1  0.893  0.820  0.921  1.0
  N  N13  1  0.107  0.180  0.079  1.0
  N  N14  1  0.520  0.664  0.813  1.0
  N  N15  1  0.480  0.336  0.187  1.0
  N  N16  1  0.455  0.843  0.372  1.0
  N  N17  1  0.545  0.157  0.628  1.0
[/CIF]
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