The material structure described by BaCa(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. Ca(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(3) atom. In the second Co site, Co(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Co(1) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Co(2) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Co(1) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa(CoN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.026
_cell_length_b   8.103
_cell_length_c   12.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   820.990
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.732  0.285  0.414  1.0
  Ba  Ba1  1  0.232  0.785  0.086  1.0
  Ba  Ba2  1  0.732  0.215  0.914  1.0
  Ba  Ba3  1  0.232  0.715  0.586  1.0
  Ca  Ca4  1  0.119  0.351  0.196  1.0
  Ca  Ca5  1  0.619  0.649  0.804  1.0
  Ca  Ca6  1  0.619  0.851  0.304  1.0
  Ca  Ca7  1  0.119  0.149  0.696  1.0
  Co  Co8  1  0.357  0.127  0.486  1.0
  Co  Co9  1  0.857  0.627  0.014  1.0
  Co  Co10  1  0.154  0.160  0.984  1.0
  Co  Co11  1  0.654  0.840  0.016  1.0
  Co  Co12  1  0.857  0.873  0.514  1.0
  Co  Co13  1  0.654  0.660  0.516  1.0
  Co  Co14  1  0.154  0.340  0.484  1.0
  Co  Co15  1  0.357  0.373  0.986  1.0
  N  N16  1  0.847  0.959  0.397  1.0
  N  N17  1  0.611  0.902  0.896  1.0
  N  N18  1  0.954  0.920  0.621  1.0
  N  N19  1  0.611  0.598  0.396  1.0
  N  N20  1  0.558  0.874  0.126  1.0
  N  N21  1  0.058  0.126  0.874  1.0
  N  N22  1  0.347  0.459  0.103  1.0
  N  N23  1  0.111  0.402  0.604  1.0
  N  N24  1  0.347  0.041  0.603  1.0
  N  N25  1  0.111  0.098  0.104  1.0
  N  N26  1  0.847  0.541  0.897  1.0
  N  N27  1  0.058  0.374  0.374  1.0
  N  N28  1  0.454  0.420  0.879  1.0
  N  N29  1  0.454  0.080  0.379  1.0
  N  N30  1  0.558  0.626  0.626  1.0
  N  N31  1  0.954  0.580  0.121  1.0
[/CIF]
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The material structure described by BaCa(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. Ca(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one N(3) atom. In the second Co site, Co(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Co(1) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Co(2) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ba(1), one Ca(1), and one Co(1) atom. In the fourth N site, N(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ca(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa(CoN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.026
_cell_length_b   8.103
_cell_length_c   12.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   820.990
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.732  0.285  0.414  1.0
  Ba  Ba1  1  0.232  0.785  0.086  1.0
  Ba  Ba2  1  0.732  0.215  0.914  1.0
  Ba  Ba3  1  0.232  0.715  0.586  1.0
  Ca  Ca4  1  0.119  0.351  0.196  1.0
  Ca  Ca5  1  0.619  0.649  0.804  1.0
  Ca  Ca6  1  0.619  0.851  0.304  1.0
  Ca  Ca7  1  0.119  0.149  0.696  1.0
  Co  Co8  1  0.357  0.127  0.486  1.0
  Co  Co9  1  0.857  0.627  0.014  1.0
  Co  Co10  1  0.154  0.160  0.984  1.0
  Co  Co11  1  0.654  0.840  0.016  1.0
  Co  Co12  1  0.857  0.873  0.514  1.0
  Co  Co13  1  0.654  0.660  0.516  1.0
  Co  Co14  1  0.154  0.340  0.484  1.0
  Co  Co15  1  0.357  0.373  0.986  1.0
  N  N16  1  0.847  0.959  0.397  1.0
  N  N17  1  0.611  0.902  0.896  1.0
  N  N18  1  0.954  0.920  0.621  1.0
  N  N19  1  0.611  0.598  0.396  1.0
  N  N20  1  0.558  0.874  0.126  1.0
  N  N21  1  0.058  0.126  0.874  1.0
  N  N22  1  0.347  0.459  0.103  1.0
  N  N23  1  0.111  0.402  0.604  1.0
  N  N24  1  0.347  0.041  0.603  1.0
  N  N25  1  0.111  0.098  0.104  1.0
  N  N26  1  0.847  0.541  0.897  1.0
  N  N27  1  0.058  0.374  0.374  1.0
  N  N28  1  0.454  0.420  0.879  1.0
  N  N29  1  0.454  0.080  0.379  1.0
  N  N30  1  0.558  0.626  0.626  1.0
  N  N31  1  0.954  0.580  0.121  1.0
[/CIF]
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