The compound described by Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. In the second Ca site, Ca(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. N(1) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.191
_cell_length_b   6.336
_cell_length_c   8.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.722
_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
  Ca  Ca0  1  0.607  0.105  0.847  1.0
  Ca  Ca1  1  0.956  0.750  0.000  1.0
  Ca  Ca2  1  0.456  0.750  0.500  1.0
  Ca  Ca3  1  0.107  0.105  0.653  1.0
  Ca  Ca4  1  0.893  0.895  0.347  1.0
  Ca  Ca5  1  0.544  0.250  0.500  1.0
  Ca  Ca6  1  0.393  0.605  0.847  1.0
  Ca  Ca7  1  0.044  0.250  0.000  1.0
  Ca  Ca8  1  0.393  0.895  0.153  1.0
  Ca  Ca9  1  0.607  0.395  0.153  1.0
  Ca  Ca10  1  0.107  0.395  0.347  1.0
  Ca  Ca11  1  0.893  0.605  0.653  1.0
  N  N12  1  0.753  0.032  0.112  1.0
  N  N13  1  0.747  0.532  0.388  1.0
  N  N14  1  0.253  0.032  0.388  1.0
  N  N15  1  0.747  0.968  0.612  1.0
  N  N16  1  0.753  0.468  0.888  1.0
  N  N17  1  0.253  0.468  0.612  1.0
  N  N18  1  0.247  0.968  0.888  1.0
  N  N19  1  0.247  0.532  0.112  1.0
[/CIF]
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The compound described by Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. In the second Ca site, Ca(2) is bonded to four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. N(1) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.191
_cell_length_b   6.336
_cell_length_c   8.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.722
_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
  Ca  Ca0  1  0.607  0.105  0.847  1.0
  Ca  Ca1  1  0.956  0.750  0.000  1.0
  Ca  Ca2  1  0.456  0.750  0.500  1.0
  Ca  Ca3  1  0.107  0.105  0.653  1.0
  Ca  Ca4  1  0.893  0.895  0.347  1.0
  Ca  Ca5  1  0.544  0.250  0.500  1.0
  Ca  Ca6  1  0.393  0.605  0.847  1.0
  Ca  Ca7  1  0.044  0.250  0.000  1.0
  Ca  Ca8  1  0.393  0.895  0.153  1.0
  Ca  Ca9  1  0.607  0.395  0.153  1.0
  Ca  Ca10  1  0.107  0.395  0.347  1.0
  Ca  Ca11  1  0.893  0.605  0.653  1.0
  N  N12  1  0.753  0.032  0.112  1.0
  N  N13  1  0.747  0.532  0.388  1.0
  N  N14  1  0.253  0.032  0.388  1.0
  N  N15  1  0.747  0.968  0.612  1.0
  N  N16  1  0.753  0.468  0.888  1.0
  N  N17  1  0.253  0.468  0.612  1.0
  N  N18  1  0.247  0.968  0.888  1.0
  N  N19  1  0.247  0.532  0.112  1.0
[/CIF]
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