The crystal structure described by CaCoN2 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted bent 150 degrees geometry to one N(2) and one N(4) atom. In the second Co site, Co(2) is bonded in a distorted bent 150 degrees geometry to one N(1) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Co(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Co(1) atom. In the third N site, N(3) is bonded in a T-shaped geometry to one Ca(1), one Ca(2), and one Co(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.338
_cell_length_b   8.706
_cell_length_c   11.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   854.469
_cell_formula_units_Z   8
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  0.614  0.921  0.679  1.0
  Ca  Ca1  1  0.118  0.051  0.669  1.0
  Ca  Ca2  1  0.618  0.551  0.831  1.0
  Ca  Ca3  1  0.114  0.421  0.821  1.0
  Ca  Ca4  1  0.382  0.051  0.169  1.0
  Ca  Ca5  1  0.882  0.551  0.331  1.0
  Ca  Ca6  1  0.886  0.921  0.179  1.0
  Ca  Ca7  1  0.386  0.421  0.321  1.0
  Co  Co8  1  0.152  0.341  0.514  1.0
  Co  Co9  1  0.855  0.655  0.008  1.0
  Co  Co10  1  0.848  0.841  0.486  1.0
  Co  Co11  1  0.348  0.341  0.014  1.0
  Co  Co12  1  0.355  0.155  0.492  1.0
  Co  Co13  1  0.145  0.155  0.992  1.0
  Co  Co14  1  0.652  0.841  0.986  1.0
  Co  Co15  1  0.645  0.655  0.508  1.0
  N  N16  1  0.100  0.074  0.112  1.0
  N  N17  1  0.122  0.441  0.400  1.0
  N  N18  1  0.378  0.441  0.900  1.0
  N  N19  1  0.612  0.637  0.641  1.0
  N  N20  1  0.112  0.137  0.859  1.0
  N  N21  1  0.878  0.941  0.600  1.0
  N  N22  1  0.600  0.574  0.388  1.0
  N  N23  1  0.900  0.574  0.888  1.0
  N  N24  1  0.400  0.074  0.612  1.0
  N  N25  1  0.426  0.323  0.139  1.0
  N  N26  1  0.388  0.137  0.359  1.0
  N  N27  1  0.574  0.823  0.861  1.0
  N  N28  1  0.622  0.941  0.100  1.0
  N  N29  1  0.926  0.823  0.361  1.0
  N  N30  1  0.888  0.637  0.141  1.0
  N  N31  1  0.074  0.323  0.639  1.0
[/CIF]
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The crystal structure described by CaCoN2 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. In the second Ca site, Ca(2) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing CaN4 trigonal pyramids. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted bent 150 degrees geometry to one N(2) and one N(4) atom. In the second Co site, Co(2) is bonded in a distorted bent 150 degrees geometry to one N(1) and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Co(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Co(1) atom. In the third N site, N(3) is bonded in a T-shaped geometry to one Ca(1), one Ca(2), and one Co(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.338
_cell_length_b   8.706
_cell_length_c   11.771
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   854.469
_cell_formula_units_Z   8
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  0.614  0.921  0.679  1.0
  Ca  Ca1  1  0.118  0.051  0.669  1.0
  Ca  Ca2  1  0.618  0.551  0.831  1.0
  Ca  Ca3  1  0.114  0.421  0.821  1.0
  Ca  Ca4  1  0.382  0.051  0.169  1.0
  Ca  Ca5  1  0.882  0.551  0.331  1.0
  Ca  Ca6  1  0.886  0.921  0.179  1.0
  Ca  Ca7  1  0.386  0.421  0.321  1.0
  Co  Co8  1  0.152  0.341  0.514  1.0
  Co  Co9  1  0.855  0.655  0.008  1.0
  Co  Co10  1  0.848  0.841  0.486  1.0
  Co  Co11  1  0.348  0.341  0.014  1.0
  Co  Co12  1  0.355  0.155  0.492  1.0
  Co  Co13  1  0.145  0.155  0.992  1.0
  Co  Co14  1  0.652  0.841  0.986  1.0
  Co  Co15  1  0.645  0.655  0.508  1.0
  N  N16  1  0.100  0.074  0.112  1.0
  N  N17  1  0.122  0.441  0.400  1.0
  N  N18  1  0.378  0.441  0.900  1.0
  N  N19  1  0.612  0.637  0.641  1.0
  N  N20  1  0.112  0.137  0.859  1.0
  N  N21  1  0.878  0.941  0.600  1.0
  N  N22  1  0.600  0.574  0.388  1.0
  N  N23  1  0.900  0.574  0.888  1.0
  N  N24  1  0.400  0.074  0.612  1.0
  N  N25  1  0.426  0.323  0.139  1.0
  N  N26  1  0.388  0.137  0.359  1.0
  N  N27  1  0.574  0.823  0.861  1.0
  N  N28  1  0.622  0.941  0.100  1.0
  N  N29  1  0.926  0.823  0.361  1.0
  N  N30  1  0.888  0.637  0.141  1.0
  N  N31  1  0.074  0.323  0.639  1.0
[/CIF]
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