The material structure described by Sr4ZrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Sr site, Sr(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted SrN4 trigonal pyramids that share corners with two equivalent Sr(3)N5 square pyramids, corners with two equivalent Sr(4)N5 square pyramids, corners with four equivalent Zr(1)N4 tetrahedra, and edges with two equivalent Sr(2)N4 trigonal pyramids. In the third Sr site, Sr(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(4)N5 square pyramids, corners with three equivalent Zr(1)N4 tetrahedra, corners with two equivalent Sr(2)N4 trigonal pyramids, edges with two equivalent Sr(3)N5 square pyramids, edges with three equivalent Sr(4)N5 square pyramids, and  an edgeedge with one Zr(1)N4 tetrahedra. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(3)N5 square pyramids,  a cornercorner with one Zr(1)N4 tetrahedra, corners with two equivalent Sr(2)N4 trigonal pyramids, edges with two equivalent Sr(4)N5 square pyramids, edges with three equivalent Sr(3)N5 square pyramids, and edges with two equivalent Zr(1)N4 tetrahedra. 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 Sr(4)N5 square pyramid, corners with three equivalent Sr(3)N5 square pyramids, corners with four equivalent Sr(2)N4 trigonal pyramids,  an edgeedge with one Sr(3)N5 square pyramid, and edges with two equivalent Sr(4)N5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Zr(1) atom to form NSr5Zr octahedra that share corners with two equivalent N(3)Sr5Zr octahedra, corners with two equivalent N(4)Sr5Zr octahedra, corners with two equivalent N(2)Sr3Zr trigonal pyramids, edges with two equivalent N(1)Sr5Zr octahedra, edges with two equivalent N(3)Sr5Zr octahedra, and edges with four equivalent N(4)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 8-21°. In the second N site, N(2) is bonded to one Sr(1), two equivalent Sr(2), and one Zr(1) atom to form distorted NSr3Zr trigonal pyramids that share corners with two equivalent N(1)Sr5Zr octahedra, corners with two equivalent N(4)Sr5Zr octahedra, corners with six equivalent N(3)Sr5Zr octahedra, and  an edgeedge with one N(2)Sr3Zr trigonal pyramid. The corner-sharing octahedral tilt angles range from 55-75°. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Zr(1) atom to form NSr5Zr octahedra that share corners with two equivalent N(1)Sr5Zr octahedra, corners with six equivalent N(2)Sr3Zr trigonal pyramids,  an edgeedge with one N(3)Sr5Zr octahedra, edges with two equivalent N(1)Sr5Zr octahedra, and edges with three equivalent N(4)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth N site, N(4) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Zr(1) atom to form distorted NSr5Zr octahedra that share corners with two equivalent N(1)Sr5Zr octahedra, corners with two equivalent N(2)Sr3Zr trigonal pyramids, edges with two equivalent N(4)Sr5Zr octahedra, edges with three equivalent N(3)Sr5Zr octahedra, and edges with four equivalent N(1)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 8-21°. is represented by the CIF card [CIF]
data_Sr4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   6.471
_cell_length_c   9.759
_cell_angle_alpha   71.145
_cell_angle_beta   80.412
_cell_angle_gamma   67.919
_symmetry_Int_Tables_number   1
_cell_volume   358.046
_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
  Sr  Sr0  1  0.742  0.607  0.183  1.0
  Sr  Sr1  1  0.258  0.393  0.817  1.0
  Sr  Sr2  1  0.752  0.242  0.986  1.0
  Sr  Sr3  1  0.248  0.758  0.014  1.0
  Sr  Sr4  1  0.734  0.477  0.574  1.0
  Sr  Sr5  1  0.266  0.523  0.426  1.0
  Sr  Sr6  1  0.238  0.953  0.603  1.0
  Sr  Sr7  1  0.762  0.047  0.397  1.0
  Zr  Zr8  1  0.718  0.845  0.760  1.0
  Zr  Zr9  1  0.282  0.155  0.240  1.0
  N  N10  1  0.975  0.699  0.620  1.0
  N  N11  1  0.025  0.301  0.380  1.0
  N  N12  1  0.856  0.849  0.937  1.0
  N  N13  1  0.144  0.151  0.063  1.0
  N  N14  1  0.517  0.636  0.803  1.0
  N  N15  1  0.483  0.364  0.197  1.0
  N  N16  1  0.480  0.827  0.372  1.0
  N  N17  1  0.520  0.173  0.628  1.0
[/CIF]
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The material structure described by Sr4ZrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Sr site, Sr(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted SrN4 trigonal pyramids that share corners with two equivalent Sr(3)N5 square pyramids, corners with two equivalent Sr(4)N5 square pyramids, corners with four equivalent Zr(1)N4 tetrahedra, and edges with two equivalent Sr(2)N4 trigonal pyramids. In the third Sr site, Sr(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(4)N5 square pyramids, corners with three equivalent Zr(1)N4 tetrahedra, corners with two equivalent Sr(2)N4 trigonal pyramids, edges with two equivalent Sr(3)N5 square pyramids, edges with three equivalent Sr(4)N5 square pyramids, and  an edgeedge with one Zr(1)N4 tetrahedra. In the fourth Sr site, Sr(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form SrN5 square pyramids that share corners with three equivalent Sr(3)N5 square pyramids,  a cornercorner with one Zr(1)N4 tetrahedra, corners with two equivalent Sr(2)N4 trigonal pyramids, edges with two equivalent Sr(4)N5 square pyramids, edges with three equivalent Sr(3)N5 square pyramids, and edges with two equivalent Zr(1)N4 tetrahedra. 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 Sr(4)N5 square pyramid, corners with three equivalent Sr(3)N5 square pyramids, corners with four equivalent Sr(2)N4 trigonal pyramids,  an edgeedge with one Sr(3)N5 square pyramid, and edges with two equivalent Sr(4)N5 square pyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Zr(1) atom to form NSr5Zr octahedra that share corners with two equivalent N(3)Sr5Zr octahedra, corners with two equivalent N(4)Sr5Zr octahedra, corners with two equivalent N(2)Sr3Zr trigonal pyramids, edges with two equivalent N(1)Sr5Zr octahedra, edges with two equivalent N(3)Sr5Zr octahedra, and edges with four equivalent N(4)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 8-21°. In the second N site, N(2) is bonded to one Sr(1), two equivalent Sr(2), and one Zr(1) atom to form distorted NSr3Zr trigonal pyramids that share corners with two equivalent N(1)Sr5Zr octahedra, corners with two equivalent N(4)Sr5Zr octahedra, corners with six equivalent N(3)Sr5Zr octahedra, and  an edgeedge with one N(2)Sr3Zr trigonal pyramid. The corner-sharing octahedral tilt angles range from 55-75°. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Zr(1) atom to form NSr5Zr octahedra that share corners with two equivalent N(1)Sr5Zr octahedra, corners with six equivalent N(2)Sr3Zr trigonal pyramids,  an edgeedge with one N(3)Sr5Zr octahedra, edges with two equivalent N(1)Sr5Zr octahedra, and edges with three equivalent N(4)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth N site, N(4) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Zr(1) atom to form distorted NSr5Zr octahedra that share corners with two equivalent N(1)Sr5Zr octahedra, corners with two equivalent N(2)Sr3Zr trigonal pyramids, edges with two equivalent N(4)Sr5Zr octahedra, edges with three equivalent N(3)Sr5Zr octahedra, and edges with four equivalent N(1)Sr5Zr octahedra. The corner-sharing octahedral tilt angles range from 8-21°. is represented by the CIF card [CIF]
data_Sr4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.474
_cell_length_b   6.471
_cell_length_c   9.759
_cell_angle_alpha   71.145
_cell_angle_beta   80.412
_cell_angle_gamma   67.919
_symmetry_Int_Tables_number   1
_cell_volume   358.046
_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
  Sr  Sr0  1  0.742  0.607  0.183  1.0
  Sr  Sr1  1  0.258  0.393  0.817  1.0
  Sr  Sr2  1  0.752  0.242  0.986  1.0
  Sr  Sr3  1  0.248  0.758  0.014  1.0
  Sr  Sr4  1  0.734  0.477  0.574  1.0
  Sr  Sr5  1  0.266  0.523  0.426  1.0
  Sr  Sr6  1  0.238  0.953  0.603  1.0
  Sr  Sr7  1  0.762  0.047  0.397  1.0
  Zr  Zr8  1  0.718  0.845  0.760  1.0
  Zr  Zr9  1  0.282  0.155  0.240  1.0
  N  N10  1  0.975  0.699  0.620  1.0
  N  N11  1  0.025  0.301  0.380  1.0
  N  N12  1  0.856  0.849  0.937  1.0
  N  N13  1  0.144  0.151  0.063  1.0
  N  N14  1  0.517  0.636  0.803  1.0
  N  N15  1  0.483  0.364  0.197  1.0
  N  N16  1  0.480  0.827  0.372  1.0
  N  N17  1  0.520  0.173  0.628  1.0
[/CIF]
.