The material structure described by TaCo2N3 crystallizes in the monoclinic C2/c space group. Ta(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), and three equivalent N(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one N(1), one N(4), and two equivalent N(2) atoms. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Ta(1), two equivalent Co(1), and two equivalent Co(2) atoms to form distorted edge-sharing NTa2Co4 octahedra. In the second N site, N(1) is bonded to two equivalent Ta(1) and two equivalent Co(2) atoms to form edge-sharing NTa2Co2 trigonal pyramids. In the third N site, N(2) is bonded in a 5-coordinate geometry to one Ta(1), two equivalent Co(1), and two equivalent Co(2) atoms. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to three equivalent Ta(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_TaCo2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   11.061
_cell_length_c   8.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.643
_cell_angle_gamma   153.261
_symmetry_Int_Tables_number   1
_cell_volume   247.223
_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
  Ta  Ta0  1  0.385  0.226  0.632  1.0
  Ta  Ta1  1  0.615  0.841  0.868  1.0
  Ta  Ta2  1  0.615  0.774  0.368  1.0
  Ta  Ta3  1  0.385  0.159  0.132  1.0
  Co  Co4  1  0.672  0.141  0.857  1.0
  Co  Co5  1  0.328  0.469  0.643  1.0
  Co  Co6  1  0.328  0.859  0.143  1.0
  Co  Co7  1  0.672  0.531  0.357  1.0
  Co  Co8  1  0.280  0.847  0.610  1.0
  Co  Co9  1  0.720  0.567  0.890  1.0
  Co  Co10  1  0.720  0.153  0.390  1.0
  Co  Co11  1  0.280  0.433  0.110  1.0
  N  N12  1  0.000  0.592  0.750  1.0
  N  N13  1  0.000  0.408  0.250  1.0
  N  N14  1  0.663  0.182  0.605  1.0
  N  N15  1  0.337  0.519  0.895  1.0
  N  N16  1  0.337  0.818  0.395  1.0
  N  N17  1  0.663  0.481  0.105  1.0
  N  N18  1  0.301  0.098  0.889  1.0
  N  N19  1  0.699  0.797  0.611  1.0
  N  N20  1  0.699  0.902  0.111  1.0
  N  N21  1  0.301  0.203  0.389  1.0
  N  N22  1  0.000  0.168  0.750  1.0
  N  N23  1  0.000  0.832  0.250  1.0
[/CIF]
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The material structure described by TaCo2N3 crystallizes in the monoclinic C2/c space group. Ta(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), and three equivalent N(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one N(1), one N(4), and two equivalent N(2) atoms. There are four inequivalent N sites. In the first N site, N(4) is bonded to two equivalent Ta(1), two equivalent Co(1), and two equivalent Co(2) atoms to form distorted edge-sharing NTa2Co4 octahedra. In the second N site, N(1) is bonded to two equivalent Ta(1) and two equivalent Co(2) atoms to form edge-sharing NTa2Co2 trigonal pyramids. In the third N site, N(2) is bonded in a 5-coordinate geometry to one Ta(1), two equivalent Co(1), and two equivalent Co(2) atoms. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to three equivalent Ta(1) and one Co(1) atom. is represented by the CIF file [CIF]
data_TaCo2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   11.061
_cell_length_c   8.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.643
_cell_angle_gamma   153.261
_symmetry_Int_Tables_number   1
_cell_volume   247.223
_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
  Ta  Ta0  1  0.385  0.226  0.632  1.0
  Ta  Ta1  1  0.615  0.841  0.868  1.0
  Ta  Ta2  1  0.615  0.774  0.368  1.0
  Ta  Ta3  1  0.385  0.159  0.132  1.0
  Co  Co4  1  0.672  0.141  0.857  1.0
  Co  Co5  1  0.328  0.469  0.643  1.0
  Co  Co6  1  0.328  0.859  0.143  1.0
  Co  Co7  1  0.672  0.531  0.357  1.0
  Co  Co8  1  0.280  0.847  0.610  1.0
  Co  Co9  1  0.720  0.567  0.890  1.0
  Co  Co10  1  0.720  0.153  0.390  1.0
  Co  Co11  1  0.280  0.433  0.110  1.0
  N  N12  1  0.000  0.592  0.750  1.0
  N  N13  1  0.000  0.408  0.250  1.0
  N  N14  1  0.663  0.182  0.605  1.0
  N  N15  1  0.337  0.519  0.895  1.0
  N  N16  1  0.337  0.818  0.395  1.0
  N  N17  1  0.663  0.481  0.105  1.0
  N  N18  1  0.301  0.098  0.889  1.0
  N  N19  1  0.699  0.797  0.611  1.0
  N  N20  1  0.699  0.902  0.111  1.0
  N  N21  1  0.301  0.203  0.389  1.0
  N  N22  1  0.000  0.168  0.750  1.0
  N  N23  1  0.000  0.832  0.250  1.0
[/CIF]
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