The crystal structure described by Ca3Zr2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a linear geometry to two equivalent N(2) atoms. Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing ZrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing NCa2Zr2 tetrahedra. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), and two equivalent Zr(1) atoms to form corner-sharing NCa2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Zr2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   7.127
_cell_length_c   6.489
_cell_angle_alpha   90.000
_cell_angle_beta   83.959
_cell_angle_gamma   112.936
_symmetry_Int_Tables_number   1
_cell_volume   386.908
_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
  Ca  Ca0  1  0.265  0.011  0.933  1.0
  Ca  Ca1  1  0.735  0.746  0.567  1.0
  Ca  Ca2  1  0.735  0.989  0.067  1.0
  Ca  Ca3  1  0.265  0.254  0.433  1.0
  Ca  Ca4  1  0.000  0.413  0.750  1.0
  Ca  Ca5  1  0.000  0.587  0.250  1.0
  Zr  Zr6  1  0.632  0.201  0.558  1.0
  Zr  Zr7  1  0.368  0.569  0.942  1.0
  Zr  Zr8  1  0.368  0.799  0.442  1.0
  Zr  Zr9  1  0.632  0.431  0.058  1.0
  N  N10  1  0.383  0.067  0.591  1.0
  N  N11  1  0.617  0.684  0.909  1.0
  N  N12  1  0.617  0.933  0.409  1.0
  N  N13  1  0.383  0.316  0.091  1.0
  N  N14  1  0.721  0.260  0.852  1.0
  N  N15  1  0.279  0.539  0.648  1.0
  N  N16  1  0.279  0.740  0.148  1.0
  N  N17  1  0.721  0.461  0.352  1.0
[/CIF]
.
The crystal structure described by Ca3Zr2N4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a linear geometry to two equivalent N(2) atoms. Zr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of edge and corner-sharing ZrN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ca(1) and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing NCa2Zr2 tetrahedra. In the second N site, N(2) is bonded to one Ca(1), one Ca(2), and two equivalent Zr(1) atoms to form corner-sharing NCa2Zr2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Zr2N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   7.127
_cell_length_c   6.489
_cell_angle_alpha   90.000
_cell_angle_beta   83.959
_cell_angle_gamma   112.936
_symmetry_Int_Tables_number   1
_cell_volume   386.908
_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
  Ca  Ca0  1  0.265  0.011  0.933  1.0
  Ca  Ca1  1  0.735  0.746  0.567  1.0
  Ca  Ca2  1  0.735  0.989  0.067  1.0
  Ca  Ca3  1  0.265  0.254  0.433  1.0
  Ca  Ca4  1  0.000  0.413  0.750  1.0
  Ca  Ca5  1  0.000  0.587  0.250  1.0
  Zr  Zr6  1  0.632  0.201  0.558  1.0
  Zr  Zr7  1  0.368  0.569  0.942  1.0
  Zr  Zr8  1  0.368  0.799  0.442  1.0
  Zr  Zr9  1  0.632  0.431  0.058  1.0
  N  N10  1  0.383  0.067  0.591  1.0
  N  N11  1  0.617  0.684  0.909  1.0
  N  N12  1  0.617  0.933  0.409  1.0
  N  N13  1  0.383  0.316  0.091  1.0
  N  N14  1  0.721  0.260  0.852  1.0
  N  N15  1  0.279  0.539  0.648  1.0
  N  N16  1  0.279  0.740  0.148  1.0
  N  N17  1  0.721  0.461  0.352  1.0
[/CIF]
.