The material structure described by Ba3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(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 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 edge-sharing CoN4 tetrahedra. In the second Co site, Co(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Co site, Co(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), one Co(1), and one Co(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Co(1) atoms. In the fourth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Ba(3), one Co(2), and one Co(3) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), two equivalent Ba(2), one Co(1), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Co3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   7.835
_cell_length_c   8.838
_cell_angle_alpha   102.731
_cell_angle_beta   113.352
_cell_angle_gamma   100.887
_symmetry_Int_Tables_number   1
_cell_volume   375.557
_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
  Ba  Ba0  1  0.761  0.424  0.612  1.0
  Ba  Ba1  1  0.239  0.576  0.388  1.0
  Ba  Ba2  1  0.649  0.876  0.860  1.0
  Ba  Ba3  1  0.351  0.124  0.140  1.0
  Ba  Ba4  1  0.702  0.716  0.229  1.0
  Ba  Ba5  1  0.298  0.284  0.771  1.0
  Co  Co6  1  0.903  0.331  0.973  1.0
  Co  Co7  1  0.097  0.669  0.027  1.0
  Co  Co8  1  0.754  0.004  0.576  1.0
  Co  Co9  1  0.246  0.996  0.424  1.0
  Co  Co10  1  0.050  0.833  0.683  1.0
  Co  Co11  1  0.950  0.167  0.317  1.0
  N  N12  1  0.818  0.161  0.775  1.0
  N  N13  1  0.182  0.839  0.225  1.0
  N  N14  1  0.723  0.761  0.555  1.0
  N  N15  1  0.277  0.239  0.445  1.0
  N  N16  1  0.773  0.528  0.935  1.0
  N  N17  1  0.227  0.472  0.065  1.0
  N  N18  1  0.228  0.913  0.589  1.0
  N  N19  1  0.772  0.087  0.411  1.0
  N  N20  1  0.155  0.771  0.872  1.0
  N  N21  1  0.845  0.229  0.128  1.0
[/CIF]
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The material structure described by Ba3Co3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(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 Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(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 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 edge-sharing CoN4 tetrahedra. In the second Co site, Co(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Co site, Co(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Ba(3), one Co(1), and one Co(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Co(2), and one Co(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Co(1) atoms. In the fourth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Ba(3), one Co(2), and one Co(3) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), two equivalent Ba(2), one Co(1), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Co3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   7.835
_cell_length_c   8.838
_cell_angle_alpha   102.731
_cell_angle_beta   113.352
_cell_angle_gamma   100.887
_symmetry_Int_Tables_number   1
_cell_volume   375.557
_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
  Ba  Ba0  1  0.761  0.424  0.612  1.0
  Ba  Ba1  1  0.239  0.576  0.388  1.0
  Ba  Ba2  1  0.649  0.876  0.860  1.0
  Ba  Ba3  1  0.351  0.124  0.140  1.0
  Ba  Ba4  1  0.702  0.716  0.229  1.0
  Ba  Ba5  1  0.298  0.284  0.771  1.0
  Co  Co6  1  0.903  0.331  0.973  1.0
  Co  Co7  1  0.097  0.669  0.027  1.0
  Co  Co8  1  0.754  0.004  0.576  1.0
  Co  Co9  1  0.246  0.996  0.424  1.0
  Co  Co10  1  0.050  0.833  0.683  1.0
  Co  Co11  1  0.950  0.167  0.317  1.0
  N  N12  1  0.818  0.161  0.775  1.0
  N  N13  1  0.182  0.839  0.225  1.0
  N  N14  1  0.723  0.761  0.555  1.0
  N  N15  1  0.277  0.239  0.445  1.0
  N  N16  1  0.773  0.528  0.935  1.0
  N  N17  1  0.227  0.472  0.065  1.0
  N  N18  1  0.228  0.913  0.589  1.0
  N  N19  1  0.772  0.087  0.411  1.0
  N  N20  1  0.155  0.771  0.872  1.0
  N  N21  1  0.845  0.229  0.128  1.0
[/CIF]
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