The compound described by Ca3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the second Co site, Co(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the third Co site, Co(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CoN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(1), one Co(2), and one Co(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Co(1) atoms to form edge-sharing NCa4Co2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(3), and two equivalent Co(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Co(1), and one Co(3) atom. is represented by the CIF file [CIF]
data_Ca3Co3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.535
_cell_length_b   6.753
_cell_length_c   8.262
_cell_angle_alpha   108.912
_cell_angle_beta   104.261
_cell_angle_gamma   95.342
_symmetry_Int_Tables_number   1
_cell_volume   278.117
_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  0.817  0.411  0.611  1.0
  Ca  Ca1  1  0.183  0.589  0.389  1.0
  Ca  Ca2  1  0.658  0.867  0.870  1.0
  Ca  Ca3  1  0.342  0.133  0.130  1.0
  Ca  Ca4  1  0.659  0.667  0.201  1.0
  Ca  Ca5  1  0.341  0.333  0.799  1.0
  Co  Co6  1  0.914  0.321  0.974  1.0
  Co  Co7  1  0.086  0.679  0.026  1.0
  Co  Co8  1  0.687  0.948  0.562  1.0
  Co  Co9  1  0.313  0.052  0.438  1.0
  Co  Co10  1  0.104  0.883  0.713  1.0
  Co  Co11  1  0.896  0.117  0.287  1.0
  N  N12  1  0.934  0.112  0.777  1.0
  N  N13  1  0.066  0.888  0.223  1.0
  N  N14  1  0.820  0.699  0.516  1.0
  N  N15  1  0.180  0.301  0.484  1.0
  N  N16  1  0.748  0.533  0.904  1.0
  N  N17  1  0.252  0.467  0.096  1.0
  N  N18  1  0.371  0.949  0.623  1.0
  N  N19  1  0.629  0.051  0.377  1.0
  N  N20  1  0.225  0.769  0.881  1.0
  N  N21  1  0.775  0.231  0.119  1.0
[/CIF]
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The compound described by Ca3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the second Co site, Co(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CoN4 tetrahedra. In the third Co site, Co(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing CoN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(1), one Co(2), and one Co(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent Co(1) atoms to form edge-sharing NCa4Co2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Co(3), and two equivalent Co(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Co(1), and one Co(3) atom. is represented by the CIF file [CIF]
data_Ca3Co3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.535
_cell_length_b   6.753
_cell_length_c   8.262
_cell_angle_alpha   108.912
_cell_angle_beta   104.261
_cell_angle_gamma   95.342
_symmetry_Int_Tables_number   1
_cell_volume   278.117
_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  0.817  0.411  0.611  1.0
  Ca  Ca1  1  0.183  0.589  0.389  1.0
  Ca  Ca2  1  0.658  0.867  0.870  1.0
  Ca  Ca3  1  0.342  0.133  0.130  1.0
  Ca  Ca4  1  0.659  0.667  0.201  1.0
  Ca  Ca5  1  0.341  0.333  0.799  1.0
  Co  Co6  1  0.914  0.321  0.974  1.0
  Co  Co7  1  0.086  0.679  0.026  1.0
  Co  Co8  1  0.687  0.948  0.562  1.0
  Co  Co9  1  0.313  0.052  0.438  1.0
  Co  Co10  1  0.104  0.883  0.713  1.0
  Co  Co11  1  0.896  0.117  0.287  1.0
  N  N12  1  0.934  0.112  0.777  1.0
  N  N13  1  0.066  0.888  0.223  1.0
  N  N14  1  0.820  0.699  0.516  1.0
  N  N15  1  0.180  0.301  0.484  1.0
  N  N16  1  0.748  0.533  0.904  1.0
  N  N17  1  0.252  0.467  0.096  1.0
  N  N18  1  0.371  0.949  0.623  1.0
  N  N19  1  0.629  0.051  0.377  1.0
  N  N20  1  0.225  0.769  0.881  1.0
  N  N21  1  0.775  0.231  0.119  1.0
[/CIF]
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