The material described by Ca4CoN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-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(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent Co(1)N4 tetrahedra,  an edgeedge with one Co(1)N4 tetrahedra, and edges with two equivalent Ca(3)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Co(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted CoN4 tetrahedra that share corners with three equivalent Ca(3)N5 trigonal bipyramids and  an edgeedge with one Ca(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Co(1) atom to form a mixture of face, corner, and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Co(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one Co(1) atom. is represented by the CIF file [CIF]
data_Ca4CoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   6.036
_cell_length_c   8.268
_cell_angle_alpha   71.753
_cell_angle_beta   81.404
_cell_angle_gamma   70.633
_symmetry_Int_Tables_number   1
_cell_volume   265.132
_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  0.795  0.561  0.150  1.0
  Ca  Ca1  1  0.205  0.439  0.850  1.0
  Ca  Ca2  1  0.714  0.193  0.968  1.0
  Ca  Ca3  1  0.286  0.807  0.032  1.0
  Ca  Ca4  1  0.730  0.496  0.567  1.0
  Ca  Ca5  1  0.270  0.504  0.433  1.0
  Ca  Ca6  1  0.226  0.956  0.626  1.0
  Ca  Ca7  1  0.774  0.044  0.374  1.0
  Co  Co8  1  0.732  0.848  0.753  1.0
  Co  Co9  1  0.268  0.152  0.247  1.0
  N  N10  1  0.981  0.705  0.607  1.0
  N  N11  1  0.019  0.295  0.393  1.0
  N  N12  1  0.953  0.826  0.901  1.0
  N  N13  1  0.047  0.174  0.099  1.0
  N  N14  1  0.547  0.640  0.809  1.0
  N  N15  1  0.453  0.360  0.191  1.0
  N  N16  1  0.486  0.839  0.314  1.0
  N  N17  1  0.514  0.161  0.686  1.0
[/CIF]
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The material described by Ca4CoN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-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(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent Co(1)N4 tetrahedra,  an edgeedge with one Co(1)N4 tetrahedra, and edges with two equivalent Ca(3)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Co(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form distorted CoN4 tetrahedra that share corners with three equivalent Ca(3)N5 trigonal bipyramids and  an edgeedge with one Ca(3)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Co(1) atom to form a mixture of face, corner, and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second N site, N(2) is bonded to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing NCa5Co octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Co(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one Co(1) atom. is represented by the CIF file [CIF]
data_Ca4CoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   6.036
_cell_length_c   8.268
_cell_angle_alpha   71.753
_cell_angle_beta   81.404
_cell_angle_gamma   70.633
_symmetry_Int_Tables_number   1
_cell_volume   265.132
_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  0.795  0.561  0.150  1.0
  Ca  Ca1  1  0.205  0.439  0.850  1.0
  Ca  Ca2  1  0.714  0.193  0.968  1.0
  Ca  Ca3  1  0.286  0.807  0.032  1.0
  Ca  Ca4  1  0.730  0.496  0.567  1.0
  Ca  Ca5  1  0.270  0.504  0.433  1.0
  Ca  Ca6  1  0.226  0.956  0.626  1.0
  Ca  Ca7  1  0.774  0.044  0.374  1.0
  Co  Co8  1  0.732  0.848  0.753  1.0
  Co  Co9  1  0.268  0.152  0.247  1.0
  N  N10  1  0.981  0.705  0.607  1.0
  N  N11  1  0.019  0.295  0.393  1.0
  N  N12  1  0.953  0.826  0.901  1.0
  N  N13  1  0.047  0.174  0.099  1.0
  N  N14  1  0.547  0.640  0.809  1.0
  N  N15  1  0.453  0.360  0.191  1.0
  N  N16  1  0.486  0.839  0.314  1.0
  N  N17  1  0.514  0.161  0.686  1.0
[/CIF]
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