The material described by Ca5(CN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. C(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing CN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 2-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent C(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom to form a mixture of distorted edge, corner, and face-sharing NCa5C octahedra. The corner-sharing octahedral tilt angles range from 25-80°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom to form a mixture of distorted edge and corner-sharing NCa5C octahedra. The corner-sharing octahedral tilt angles range from 25-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(CN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.917
_cell_length_c   12.263
_cell_angle_alpha   90.000
_cell_angle_beta   97.626
_cell_angle_gamma   122.780
_symmetry_Int_Tables_number   1
_cell_volume   329.147
_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  0.000  0.407  0.750  1.0
  Ca  Ca1  1  0.000  0.593  0.250  1.0
  Ca  Ca2  1  0.118  0.796  0.994  1.0
  Ca  Ca3  1  0.882  0.678  0.506  1.0
  Ca  Ca4  1  0.882  0.204  0.006  1.0
  Ca  Ca5  1  0.118  0.322  0.494  1.0
  Ca  Ca6  1  0.306  0.096  0.708  1.0
  Ca  Ca7  1  0.694  0.790  0.792  1.0
  Ca  Ca8  1  0.694  0.904  0.292  1.0
  Ca  Ca9  1  0.306  0.210  0.208  1.0
  C  C10  1  0.548  0.917  0.576  1.0
  C  C11  1  0.452  0.369  0.924  1.0
  C  C12  1  0.452  0.083  0.424  1.0
  C  C13  1  0.548  0.631  0.076  1.0
  N  N14  1  0.316  0.723  0.641  1.0
  N  N15  1  0.684  0.407  0.859  1.0
  N  N16  1  0.684  0.277  0.359  1.0
  N  N17  1  0.316  0.593  0.141  1.0
  N  N18  1  0.539  0.179  0.548  1.0
  N  N19  1  0.461  0.640  0.952  1.0
  N  N20  1  0.461  0.821  0.452  1.0
  N  N21  1  0.539  0.360  0.048  1.0
  N  N22  1  0.844  0.993  0.625  1.0
  N  N23  1  0.156  0.150  0.875  1.0
  N  N24  1  0.156  0.007  0.375  1.0
  N  N25  1  0.844  0.850  0.125  1.0
[/CIF]
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The material described by Ca5(CN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. C(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form edge-sharing CN4 tetrahedra. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 2-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent C(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom to form a mixture of distorted edge, corner, and face-sharing NCa5C octahedra. The corner-sharing octahedral tilt angles range from 25-80°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one C(1) atom to form a mixture of distorted edge and corner-sharing NCa5C octahedra. The corner-sharing octahedral tilt angles range from 25-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5(CN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.917
_cell_length_c   12.263
_cell_angle_alpha   90.000
_cell_angle_beta   97.626
_cell_angle_gamma   122.780
_symmetry_Int_Tables_number   1
_cell_volume   329.147
_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  0.000  0.407  0.750  1.0
  Ca  Ca1  1  0.000  0.593  0.250  1.0
  Ca  Ca2  1  0.118  0.796  0.994  1.0
  Ca  Ca3  1  0.882  0.678  0.506  1.0
  Ca  Ca4  1  0.882  0.204  0.006  1.0
  Ca  Ca5  1  0.118  0.322  0.494  1.0
  Ca  Ca6  1  0.306  0.096  0.708  1.0
  Ca  Ca7  1  0.694  0.790  0.792  1.0
  Ca  Ca8  1  0.694  0.904  0.292  1.0
  Ca  Ca9  1  0.306  0.210  0.208  1.0
  C  C10  1  0.548  0.917  0.576  1.0
  C  C11  1  0.452  0.369  0.924  1.0
  C  C12  1  0.452  0.083  0.424  1.0
  C  C13  1  0.548  0.631  0.076  1.0
  N  N14  1  0.316  0.723  0.641  1.0
  N  N15  1  0.684  0.407  0.859  1.0
  N  N16  1  0.684  0.277  0.359  1.0
  N  N17  1  0.316  0.593  0.141  1.0
  N  N18  1  0.539  0.179  0.548  1.0
  N  N19  1  0.461  0.640  0.952  1.0
  N  N20  1  0.461  0.821  0.452  1.0
  N  N21  1  0.539  0.360  0.048  1.0
  N  N22  1  0.844  0.993  0.625  1.0
  N  N23  1  0.156  0.150  0.875  1.0
  N  N24  1  0.156  0.007  0.375  1.0
  N  N25  1  0.844  0.850  0.125  1.0
[/CIF]
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