The crystal structure described by Ca5(CoN3)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 6-coordinate geometry to two equivalent N(1), two equivalent N(2), 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 to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Co(1)N4 tetrahedra, corners with two equivalent Ca(3)N5 trigonal bipyramids, edges with two equivalent Co(1)N4 tetrahedra, and  an edgeedge with one Ca(3)N5 trigonal bipyramid. Co(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with two equivalent Ca(3)N5 trigonal bipyramids,  an edgeedge with one Co(1)N4 tetrahedra, and edges with two equivalent Ca(3)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Co(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 Co(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 16-74°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 16-74°. is represented by the CIF file [CIF]
data_Ca5(CoN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.815
_cell_length_b   6.216
_cell_length_c   12.512
_cell_angle_alpha   90.000
_cell_angle_beta   100.342
_cell_angle_gamma   122.308
_symmetry_Int_Tables_number   1
_cell_volume   373.464
_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  0.369  0.750  1.0
  Ca  Ca1  1  0.000  0.631  0.250  1.0
  Ca  Ca2  1  0.131  0.806  1.000  1.0
  Ca  Ca3  1  0.869  0.675  0.500  1.0
  Ca  Ca4  1  0.869  0.194  0.000  1.0
  Ca  Ca5  1  0.131  0.325  0.500  1.0
  Ca  Ca6  1  0.318  0.052  0.723  1.0
  Ca  Ca7  1  0.682  0.735  0.777  1.0
  Ca  Ca8  1  0.682  0.948  0.277  1.0
  Ca  Ca9  1  0.318  0.265  0.223  1.0
  Co  Co10  1  0.543  0.885  0.566  1.0
  Co  Co11  1  0.457  0.342  0.934  1.0
  Co  Co12  1  0.457  0.115  0.434  1.0
  Co  Co13  1  0.543  0.658  0.066  1.0
  N  N14  1  0.290  0.677  0.645  1.0
  N  N15  1  0.710  0.387  0.855  1.0
  N  N16  1  0.710  0.323  0.355  1.0
  N  N17  1  0.290  0.613  0.145  1.0
  N  N18  1  0.566  0.229  0.573  1.0
  N  N19  1  0.434  0.664  0.927  1.0
  N  N20  1  0.434  0.771  0.427  1.0
  N  N21  1  0.566  0.336  0.073  1.0
  N  N22  1  0.893  0.985  0.629  1.0
  N  N23  1  0.107  0.092  0.871  1.0
  N  N24  1  0.107  0.015  0.371  1.0
  N  N25  1  0.893  0.908  0.129  1.0
[/CIF]
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The crystal structure described by Ca5(CoN3)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 6-coordinate geometry to two equivalent N(1), two equivalent N(2), 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 to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Co(1)N4 tetrahedra, corners with two equivalent Ca(3)N5 trigonal bipyramids, edges with two equivalent Co(1)N4 tetrahedra, and  an edgeedge with one Ca(3)N5 trigonal bipyramid. Co(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with two equivalent Ca(3)N5 trigonal bipyramids,  an edgeedge with one Co(1)N4 tetrahedra, and edges with two equivalent Ca(3)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Co(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 Co(1) atom to form a mixture of distorted corner, edge, and face-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 16-74°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Co(1) atom to form a mixture of distorted corner and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 16-74°. is represented by the CIF file [CIF]
data_Ca5(CoN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.815
_cell_length_b   6.216
_cell_length_c   12.512
_cell_angle_alpha   90.000
_cell_angle_beta   100.342
_cell_angle_gamma   122.308
_symmetry_Int_Tables_number   1
_cell_volume   373.464
_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  0.369  0.750  1.0
  Ca  Ca1  1  0.000  0.631  0.250  1.0
  Ca  Ca2  1  0.131  0.806  1.000  1.0
  Ca  Ca3  1  0.869  0.675  0.500  1.0
  Ca  Ca4  1  0.869  0.194  0.000  1.0
  Ca  Ca5  1  0.131  0.325  0.500  1.0
  Ca  Ca6  1  0.318  0.052  0.723  1.0
  Ca  Ca7  1  0.682  0.735  0.777  1.0
  Ca  Ca8  1  0.682  0.948  0.277  1.0
  Ca  Ca9  1  0.318  0.265  0.223  1.0
  Co  Co10  1  0.543  0.885  0.566  1.0
  Co  Co11  1  0.457  0.342  0.934  1.0
  Co  Co12  1  0.457  0.115  0.434  1.0
  Co  Co13  1  0.543  0.658  0.066  1.0
  N  N14  1  0.290  0.677  0.645  1.0
  N  N15  1  0.710  0.387  0.855  1.0
  N  N16  1  0.710  0.323  0.355  1.0
  N  N17  1  0.290  0.613  0.145  1.0
  N  N18  1  0.566  0.229  0.573  1.0
  N  N19  1  0.434  0.664  0.927  1.0
  N  N20  1  0.434  0.771  0.427  1.0
  N  N21  1  0.566  0.336  0.073  1.0
  N  N22  1  0.893  0.985  0.629  1.0
  N  N23  1  0.107  0.092  0.871  1.0
  N  N24  1  0.107  0.015  0.371  1.0
  N  N25  1  0.893  0.908  0.129  1.0
[/CIF]
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