The material described by ZrMgN2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Mg(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and three equivalent Zr(1) atoms to form NMg2Zr3 trigonal bipyramids that share corners with four equivalent N(1)Mg2Zr3 trigonal bipyramids, corners with four equivalent N(2)Mg3Zr2 trigonal bipyramids, edges with two equivalent N(1)Mg2Zr3 trigonal bipyramids, and edges with four equivalent N(2)Mg3Zr2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Mg(1) and two equivalent Zr(1) atoms to form NMg3Zr2 trigonal bipyramids that share corners with four equivalent N(1)Mg2Zr3 trigonal bipyramids, corners with four equivalent N(2)Mg3Zr2 trigonal bipyramids, edges with two equivalent N(2)Mg3Zr2 trigonal bipyramids, and edges with four equivalent N(1)Mg2Zr3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.505
_cell_length_b   6.470
_cell_length_c   7.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.420
_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
  Mg  Mg0  1  0.750  0.579  0.119  1.0
  Mg  Mg1  1  0.250  0.421  0.881  1.0
  Mg  Mg2  1  0.250  0.921  0.619  1.0
  Mg  Mg3  1  0.750  0.079  0.381  1.0
  Zr  Zr4  1  0.750  0.589  0.631  1.0
  Zr  Zr5  1  0.250  0.411  0.369  1.0
  Zr  Zr6  1  0.250  0.911  0.131  1.0
  Zr  Zr7  1  0.750  0.089  0.869  1.0
  N  N8  1  0.250  0.581  0.616  1.0
  N  N9  1  0.750  0.419  0.384  1.0
  N  N10  1  0.750  0.919  0.116  1.0
  N  N11  1  0.250  0.081  0.884  1.0
  N  N12  1  0.250  0.582  0.129  1.0
  N  N13  1  0.750  0.418  0.871  1.0
  N  N14  1  0.750  0.918  0.629  1.0
  N  N15  1  0.250  0.082  0.371  1.0
[/CIF]
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The material described by ZrMgN2 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Mg(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and three equivalent Zr(1) atoms to form NMg2Zr3 trigonal bipyramids that share corners with four equivalent N(1)Mg2Zr3 trigonal bipyramids, corners with four equivalent N(2)Mg3Zr2 trigonal bipyramids, edges with two equivalent N(1)Mg2Zr3 trigonal bipyramids, and edges with four equivalent N(2)Mg3Zr2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Mg(1) and two equivalent Zr(1) atoms to form NMg3Zr2 trigonal bipyramids that share corners with four equivalent N(1)Mg2Zr3 trigonal bipyramids, corners with four equivalent N(2)Mg3Zr2 trigonal bipyramids, edges with two equivalent N(2)Mg3Zr2 trigonal bipyramids, and edges with four equivalent N(1)Mg2Zr3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.505
_cell_length_b   6.470
_cell_length_c   7.459
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.420
_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
  Mg  Mg0  1  0.750  0.579  0.119  1.0
  Mg  Mg1  1  0.250  0.421  0.881  1.0
  Mg  Mg2  1  0.250  0.921  0.619  1.0
  Mg  Mg3  1  0.750  0.079  0.381  1.0
  Zr  Zr4  1  0.750  0.589  0.631  1.0
  Zr  Zr5  1  0.250  0.411  0.369  1.0
  Zr  Zr6  1  0.250  0.911  0.131  1.0
  Zr  Zr7  1  0.750  0.089  0.869  1.0
  N  N8  1  0.250  0.581  0.616  1.0
  N  N9  1  0.750  0.419  0.384  1.0
  N  N10  1  0.750  0.919  0.116  1.0
  N  N11  1  0.250  0.081  0.884  1.0
  N  N12  1  0.250  0.582  0.129  1.0
  N  N13  1  0.750  0.418  0.871  1.0
  N  N14  1  0.750  0.918  0.629  1.0
  N  N15  1  0.250  0.082  0.371  1.0
[/CIF]
.