The compound described by Ca3Ni3N5 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 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing NiN4 tetrahedra. In the third Ni site, Ni(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing NiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ni(1), one Ni(2), and one Ni(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 Ni(2), and one Ni(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 Ni(1) atoms to form edge-sharing NCa4Ni2 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 Ni(3), and two equivalent Ni(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ni(1), and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.760
_cell_length_c   8.251
_cell_angle_alpha   107.994
_cell_angle_beta   106.543
_cell_angle_gamma   94.612
_symmetry_Int_Tables_number   1
_cell_volume   279.557
_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  0.807  0.407  0.606  1.0
  Ca  Ca1  1  0.193  0.593  0.394  1.0
  Ca  Ca2  1  0.669  0.874  0.878  1.0
  Ca  Ca3  1  0.331  0.126  0.122  1.0
  Ca  Ca4  1  0.654  0.675  0.196  1.0
  Ca  Ca5  1  0.346  0.325  0.804  1.0
  Ni  Ni6  1  0.905  0.321  0.972  1.0
  Ni  Ni7  1  0.095  0.679  0.028  1.0
  Ni  Ni8  1  0.696  0.943  0.563  1.0
  Ni  Ni9  1  0.304  0.057  0.437  1.0
  Ni  Ni10  1  0.112  0.871  0.712  1.0
  Ni  Ni11  1  0.888  0.129  0.288  1.0
  N  N12  1  0.952  0.103  0.788  1.0
  N  N13  1  0.048  0.897  0.212  1.0
  N  N14  1  0.828  0.693  0.506  1.0
  N  N15  1  0.172  0.307  0.494  1.0
  N  N16  1  0.750  0.533  0.899  1.0
  N  N17  1  0.250  0.467  0.101  1.0
  N  N18  1  0.381  0.947  0.626  1.0
  N  N19  1  0.619  0.053  0.374  1.0
  N  N20  1  0.261  0.767  0.894  1.0
  N  N21  1  0.739  0.233  0.106  1.0
[/CIF]
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The compound described by Ca3Ni3N5 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 4-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), two equivalent N(1), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing NiN4 tetrahedra. In the third Ni site, Ni(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing NiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Ni(1), one Ni(2), and one Ni(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 Ni(2), and one Ni(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 Ni(1) atoms to form edge-sharing NCa4Ni2 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 Ni(3), and two equivalent Ni(2) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2), one Ni(1), and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.760
_cell_length_c   8.251
_cell_angle_alpha   107.994
_cell_angle_beta   106.543
_cell_angle_gamma   94.612
_symmetry_Int_Tables_number   1
_cell_volume   279.557
_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  0.807  0.407  0.606  1.0
  Ca  Ca1  1  0.193  0.593  0.394  1.0
  Ca  Ca2  1  0.669  0.874  0.878  1.0
  Ca  Ca3  1  0.331  0.126  0.122  1.0
  Ca  Ca4  1  0.654  0.675  0.196  1.0
  Ca  Ca5  1  0.346  0.325  0.804  1.0
  Ni  Ni6  1  0.905  0.321  0.972  1.0
  Ni  Ni7  1  0.095  0.679  0.028  1.0
  Ni  Ni8  1  0.696  0.943  0.563  1.0
  Ni  Ni9  1  0.304  0.057  0.437  1.0
  Ni  Ni10  1  0.112  0.871  0.712  1.0
  Ni  Ni11  1  0.888  0.129  0.288  1.0
  N  N12  1  0.952  0.103  0.788  1.0
  N  N13  1  0.048  0.897  0.212  1.0
  N  N14  1  0.828  0.693  0.506  1.0
  N  N15  1  0.172  0.307  0.494  1.0
  N  N16  1  0.750  0.533  0.899  1.0
  N  N17  1  0.250  0.467  0.101  1.0
  N  N18  1  0.381  0.947  0.626  1.0
  N  N19  1  0.619  0.053  0.374  1.0
  N  N20  1  0.261  0.767  0.894  1.0
  N  N21  1  0.739  0.233  0.106  1.0
[/CIF]
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