The structure described by CaSiN2 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_CaSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.157
_cell_length_b   6.157
_cell_length_c   6.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.537
_symmetry_Int_Tables_number   1
_cell_volume   205.708
_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  0.824  0.176  0.572  1.0
  Ca  Ca1  1  0.176  0.824  0.428  1.0
  Ca  Ca2  1  0.676  0.324  0.072  1.0
  Ca  Ca3  1  0.324  0.676  0.928  1.0
  Si  Si4  1  0.562  0.438  0.643  1.0
  Si  Si5  1  0.438  0.562  0.357  1.0
  Si  Si6  1  0.938  0.062  0.143  1.0
  Si  Si7  1  0.062  0.938  0.857  1.0
  N  N8  1  0.903  0.097  0.890  1.0
  N  N9  1  0.097  0.903  0.110  1.0
  N  N10  1  0.597  0.403  0.390  1.0
  N  N11  1  0.403  0.597  0.610  1.0
  N  N12  1  0.381  0.119  0.750  1.0
  N  N13  1  0.119  0.381  0.250  1.0
  N  N14  1  0.619  0.881  0.250  1.0
  N  N15  1  0.881  0.619  0.750  1.0
[/CIF]
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The structure described by CaSiN2 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1) and four equivalent N(2) atoms. Si(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms. In the second N site, N(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_CaSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.157
_cell_length_b   6.157
_cell_length_c   6.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   127.537
_symmetry_Int_Tables_number   1
_cell_volume   205.708
_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  0.824  0.176  0.572  1.0
  Ca  Ca1  1  0.176  0.824  0.428  1.0
  Ca  Ca2  1  0.676  0.324  0.072  1.0
  Ca  Ca3  1  0.324  0.676  0.928  1.0
  Si  Si4  1  0.562  0.438  0.643  1.0
  Si  Si5  1  0.438  0.562  0.357  1.0
  Si  Si6  1  0.938  0.062  0.143  1.0
  Si  Si7  1  0.062  0.938  0.857  1.0
  N  N8  1  0.903  0.097  0.890  1.0
  N  N9  1  0.097  0.903  0.110  1.0
  N  N10  1  0.597  0.403  0.390  1.0
  N  N11  1  0.403  0.597  0.610  1.0
  N  N12  1  0.381  0.119  0.750  1.0
  N  N13  1  0.119  0.381  0.250  1.0
  N  N14  1  0.619  0.881  0.250  1.0
  N  N15  1  0.881  0.619  0.750  1.0
[/CIF]
.