The material structure described by Ca3N2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded to one N(3) and three equivalent N(1) atoms to form CaN4 trigonal pyramids that share  a cornercorner with one Ca(5)N6 octahedra, corners with three equivalent Ca(3)N4 tetrahedra, corners with six equivalent Ca(4)N4 tetrahedra, corners with two equivalent Ca(2)N4 trigonal pyramids, and edges with two equivalent Ca(2)N4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third Ca site, Ca(3) is bonded to one N(2) and three equivalent N(3) atoms to form CaN4 tetrahedra that share  a cornercorner with one Ca(5)N6 octahedra, corners with two equivalent Ca(3)N4 tetrahedra, corners with two equivalent Ca(4)N4 tetrahedra, corners with three equivalent Ca(2)N4 trigonal pyramids, edges with two equivalent Ca(5)N6 octahedra, and edges with two equivalent Ca(3)N4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Ca site, Ca(4) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CaN4 tetrahedra that share corners with two equivalent Ca(5)N6 octahedra, corners with two equivalent Ca(3)N4 tetrahedra, corners with two equivalent Ca(4)N4 tetrahedra, corners with six equivalent Ca(2)N4 trigonal pyramids,  an edgeedge with one Ca(5)N6 octahedra, and  an edgeedge with one Ca(4)N4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth Ca site, Ca(5) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with two equivalent Ca(3)N4 tetrahedra, corners with four equivalent Ca(4)N4 tetrahedra, corners with two equivalent Ca(2)N4 trigonal pyramids, edges with two equivalent Ca(5)N6 octahedra, edges with two equivalent Ca(4)N4 tetrahedra, and edges with four equivalent Ca(3)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), and three equivalent Ca(2) atoms. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(4), and two equivalent Ca(5) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(5), two equivalent Ca(1), and three equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.784
_cell_length_b   7.708
_cell_length_c   9.318
_cell_angle_alpha   100.125
_cell_angle_beta   90.000
_cell_angle_gamma   104.209
_symmetry_Int_Tables_number   1
_cell_volume   259.094
_cell_formula_units_Z   3
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  0.126  0.253  0.279  1.0
  Ca  Ca1  1  0.790  0.579  0.379  1.0
  Ca  Ca2  1  0.828  0.655  0.034  1.0
  Ca  Ca3  1  0.210  0.421  0.621  1.0
  Ca  Ca4  1  0.172  0.345  0.966  1.0
  Ca  Ca5  1  0.874  0.747  0.721  1.0
  Ca  Ca6  1  0.469  0.938  0.340  1.0
  Ca  Ca7  1  0.500  0.000  0.000  1.0
  Ca  Ca8  1  0.531  0.062  0.660  1.0
  N  N9  1  0.359  0.718  0.512  1.0
  N  N10  1  0.031  0.062  0.812  1.0
  N  N11  1  0.969  0.938  0.188  1.0
  N  N12  1  0.317  0.635  0.869  1.0
  N  N13  1  0.641  0.282  0.488  1.0
  N  N14  1  0.683  0.365  0.131  1.0
[/CIF]
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The material structure described by Ca3N2 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded to one N(3) and three equivalent N(1) atoms to form CaN4 trigonal pyramids that share  a cornercorner with one Ca(5)N6 octahedra, corners with three equivalent Ca(3)N4 tetrahedra, corners with six equivalent Ca(4)N4 tetrahedra, corners with two equivalent Ca(2)N4 trigonal pyramids, and edges with two equivalent Ca(2)N4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third Ca site, Ca(3) is bonded to one N(2) and three equivalent N(3) atoms to form CaN4 tetrahedra that share  a cornercorner with one Ca(5)N6 octahedra, corners with two equivalent Ca(3)N4 tetrahedra, corners with two equivalent Ca(4)N4 tetrahedra, corners with three equivalent Ca(2)N4 trigonal pyramids, edges with two equivalent Ca(5)N6 octahedra, and edges with two equivalent Ca(3)N4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth Ca site, Ca(4) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CaN4 tetrahedra that share corners with two equivalent Ca(5)N6 octahedra, corners with two equivalent Ca(3)N4 tetrahedra, corners with two equivalent Ca(4)N4 tetrahedra, corners with six equivalent Ca(2)N4 trigonal pyramids,  an edgeedge with one Ca(5)N6 octahedra, and  an edgeedge with one Ca(4)N4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth Ca site, Ca(5) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form CaN6 octahedra that share corners with two equivalent Ca(3)N4 tetrahedra, corners with four equivalent Ca(4)N4 tetrahedra, corners with two equivalent Ca(2)N4 trigonal pyramids, edges with two equivalent Ca(5)N6 octahedra, edges with two equivalent Ca(4)N4 tetrahedra, and edges with four equivalent Ca(3)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(4), and three equivalent Ca(2) atoms. In the second N site, N(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(4), and two equivalent Ca(5) atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(5), two equivalent Ca(1), and three equivalent Ca(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.784
_cell_length_b   7.708
_cell_length_c   9.318
_cell_angle_alpha   100.125
_cell_angle_beta   90.000
_cell_angle_gamma   104.209
_symmetry_Int_Tables_number   1
_cell_volume   259.094
_cell_formula_units_Z   3
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  0.126  0.253  0.279  1.0
  Ca  Ca1  1  0.790  0.579  0.379  1.0
  Ca  Ca2  1  0.828  0.655  0.034  1.0
  Ca  Ca3  1  0.210  0.421  0.621  1.0
  Ca  Ca4  1  0.172  0.345  0.966  1.0
  Ca  Ca5  1  0.874  0.747  0.721  1.0
  Ca  Ca6  1  0.469  0.938  0.340  1.0
  Ca  Ca7  1  0.500  0.000  0.000  1.0
  Ca  Ca8  1  0.531  0.062  0.660  1.0
  N  N9  1  0.359  0.718  0.512  1.0
  N  N10  1  0.031  0.062  0.812  1.0
  N  N11  1  0.969  0.938  0.188  1.0
  N  N12  1  0.317  0.635  0.869  1.0
  N  N13  1  0.641  0.282  0.488  1.0
  N  N14  1  0.683  0.365  0.131  1.0
[/CIF]
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