The compound described by Ca3(CN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(2) atoms. C(1) is bonded in a bent 150 degrees geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to four equivalent Ca(1) and one C(1) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom. is represented by the CIF card [CIF]
data_Ca3(CN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   10.534
_cell_length_c   5.378
_cell_angle_alpha   90.000
_cell_angle_beta   99.231
_cell_angle_gamma   137.717
_symmetry_Int_Tables_number   1
_cell_volume   263.523
_cell_formula_units_Z   2
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  0.252  0.994  0.065  1.0
  Ca  Ca1  1  0.748  0.742  0.435  1.0
  Ca  Ca2  1  0.748  0.006  0.935  1.0
  Ca  Ca3  1  0.252  0.258  0.565  1.0
  Ca  Ca4  1  0.000  0.550  0.750  1.0
  Ca  Ca5  1  0.000  0.450  0.250  1.0
  C  C6  1  0.521  0.150  0.671  1.0
  C  C7  1  0.479  0.629  0.829  1.0
  C  C8  1  0.479  0.850  0.329  1.0
  C  C9  1  0.521  0.371  0.171  1.0
  N  N10  1  0.255  0.015  0.551  1.0
  N  N11  1  0.745  0.761  0.949  1.0
  N  N12  1  0.745  0.985  0.449  1.0
  N  N13  1  0.255  0.239  0.051  1.0
  N  N14  1  0.705  0.219  0.884  1.0
  N  N15  1  0.295  0.515  0.616  1.0
  N  N16  1  0.295  0.781  0.116  1.0
  N  N17  1  0.705  0.485  0.384  1.0
[/CIF]
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The compound described by Ca3(CN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to four equivalent N(2) atoms. C(1) is bonded in a bent 150 degrees geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to four equivalent Ca(1) and one C(1) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom. is represented by the CIF card [CIF]
data_Ca3(CN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   10.534
_cell_length_c   5.378
_cell_angle_alpha   90.000
_cell_angle_beta   99.231
_cell_angle_gamma   137.717
_symmetry_Int_Tables_number   1
_cell_volume   263.523
_cell_formula_units_Z   2
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  0.252  0.994  0.065  1.0
  Ca  Ca1  1  0.748  0.742  0.435  1.0
  Ca  Ca2  1  0.748  0.006  0.935  1.0
  Ca  Ca3  1  0.252  0.258  0.565  1.0
  Ca  Ca4  1  0.000  0.550  0.750  1.0
  Ca  Ca5  1  0.000  0.450  0.250  1.0
  C  C6  1  0.521  0.150  0.671  1.0
  C  C7  1  0.479  0.629  0.829  1.0
  C  C8  1  0.479  0.850  0.329  1.0
  C  C9  1  0.521  0.371  0.171  1.0
  N  N10  1  0.255  0.015  0.551  1.0
  N  N11  1  0.745  0.761  0.949  1.0
  N  N12  1  0.745  0.985  0.449  1.0
  N  N13  1  0.255  0.239  0.051  1.0
  N  N14  1  0.705  0.219  0.884  1.0
  N  N15  1  0.295  0.515  0.616  1.0
  N  N16  1  0.295  0.781  0.116  1.0
  N  N17  1  0.705  0.485  0.384  1.0
[/CIF]
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