The structure described by NaCaN3 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted NaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with three equivalent Na(1)N6 octahedra, and edges with four equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with four equivalent Na(1)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with four equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Na(1) and two equivalent Ca(1) atoms to form a mixture of edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.852
_cell_length_b   12.509
_cell_length_c   5.862
_cell_angle_alpha   79.925
_cell_angle_beta   73.391
_cell_angle_gamma   26.684
_symmetry_Int_Tables_number   1
_cell_volume   398.384
_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
  Na  Na0  1  0.682  0.682  0.818  1.0
  Na  Na1  1  0.432  0.432  0.568  1.0
  Na  Na2  1  0.818  0.818  0.682  1.0
  Na  Na3  1  0.568  0.568  0.432  1.0
  Ca  Ca4  1  0.173  0.173  0.327  1.0
  Ca  Ca5  1  0.923  0.923  0.077  1.0
  Ca  Ca6  1  0.327  0.327  0.173  1.0
  Ca  Ca7  1  0.077  0.077  0.923  1.0
  N  N8  1  0.880  0.406  0.115  1.0
  N  N9  1  0.406  0.880  0.599  1.0
  N  N10  1  0.135  0.651  0.370  1.0
  N  N11  1  0.651  0.135  0.844  1.0
  N  N12  1  0.115  0.599  0.880  1.0
  N  N13  1  0.599  0.115  0.406  1.0
  N  N14  1  0.774  0.226  0.226  1.0
  N  N15  1  0.226  0.774  0.774  1.0
  N  N16  1  0.024  0.476  0.476  1.0
  N  N17  1  0.476  0.024  0.024  1.0
  N  N18  1  0.370  0.844  0.135  1.0
  N  N19  1  0.844  0.370  0.651  1.0
[/CIF]
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The structure described by NaCaN3 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. Na(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form distorted NaN6 octahedra that share corners with four equivalent Ca(1)N6 octahedra, edges with three equivalent Na(1)N6 octahedra, and edges with four equivalent Ca(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. Ca(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form CaN6 octahedra that share corners with four equivalent Na(1)N6 octahedra, edges with three equivalent Ca(1)N6 octahedra, and edges with four equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 9-40°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Na(1) and two equivalent Ca(1) atoms to form a mixture of edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.852
_cell_length_b   12.509
_cell_length_c   5.862
_cell_angle_alpha   79.925
_cell_angle_beta   73.391
_cell_angle_gamma   26.684
_symmetry_Int_Tables_number   1
_cell_volume   398.384
_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
  Na  Na0  1  0.682  0.682  0.818  1.0
  Na  Na1  1  0.432  0.432  0.568  1.0
  Na  Na2  1  0.818  0.818  0.682  1.0
  Na  Na3  1  0.568  0.568  0.432  1.0
  Ca  Ca4  1  0.173  0.173  0.327  1.0
  Ca  Ca5  1  0.923  0.923  0.077  1.0
  Ca  Ca6  1  0.327  0.327  0.173  1.0
  Ca  Ca7  1  0.077  0.077  0.923  1.0
  N  N8  1  0.880  0.406  0.115  1.0
  N  N9  1  0.406  0.880  0.599  1.0
  N  N10  1  0.135  0.651  0.370  1.0
  N  N11  1  0.651  0.135  0.844  1.0
  N  N12  1  0.115  0.599  0.880  1.0
  N  N13  1  0.599  0.115  0.406  1.0
  N  N14  1  0.774  0.226  0.226  1.0
  N  N15  1  0.226  0.774  0.774  1.0
  N  N16  1  0.024  0.476  0.476  1.0
  N  N17  1  0.476  0.024  0.024  1.0
  N  N18  1  0.370  0.844  0.135  1.0
  N  N19  1  0.844  0.370  0.651  1.0
[/CIF]
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