The material described by Ta6V3Co3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to two equivalent V(2), two equivalent V(3), two equivalent Co(3), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent Co(1), two equivalent Co(2), and two equivalent C(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Co(1), one Co(2), one Co(3), one C(1), and one C(2) atom. In the fourth Ta site, Ta(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(2), two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the fifth Ta site, Ta(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(3), two equivalent Co(3), and two equivalent C(2) atoms. In the sixth Ta site, Ta(6) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Co(1), one Co(2), one Co(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(3), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form distorted VTa6VCo5 cuboctahedra that share corners with three equivalent V(3)Ta6V4Co2 cuboctahedra, edges with two equivalent C(1)Ta6 octahedra, edges with four equivalent C(2)Ta6 octahedra, faces with two equivalent V(3)Ta6V4Co2 cuboctahedra, faces with two equivalent V(1)Ta6VCo5 cuboctahedra, and faces with four equivalent V(2)Ta6V2Co4 cuboctahedra. In the second V site, V(2) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), two equivalent V(3), one Co(1), one Co(3), and two equivalent Co(2) atoms to form distorted VTa6V2Co4 cuboctahedra that share edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, faces with two equivalent V(2)Ta6V2Co4 cuboctahedra, faces with two equivalent V(3)Ta6V4Co2 cuboctahedra, and faces with four equivalent V(1)Ta6VCo5 cuboctahedra. In the third V site, V(3) is bonded to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(1), one V(3), two equivalent V(2), and two equivalent Co(1) atoms to form distorted VTa6V4Co2 cuboctahedra that share  a cornercorner with one V(3)Ta6V4Co2 cuboctahedra, corners with three equivalent V(1)Ta6VCo5 cuboctahedra, corners with three equivalent C(1)Ta6 octahedra,  a faceface with one V(3)Ta6V4Co2 cuboctahedra, faces with two equivalent V(2)Ta6V2Co4 cuboctahedra, faces with two equivalent V(1)Ta6VCo5 cuboctahedra,  a faceface with one C(1)Ta6 octahedra, and faces with two equivalent C(2)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), two equivalent V(3), and one Co(1) atom. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), two equivalent V(2), one Co(2), and two equivalent Co(3) atoms. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), one Co(3), and two equivalent Co(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent V(3)Ta6V4Co2 cuboctahedra, corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent C(2)Ta6 octahedra, edges with two equivalent V(1)Ta6VCo5 cuboctahedra, edges with four equivalent V(2)Ta6V2Co4 cuboctahedra, and  a faceface with one V(3)Ta6V4Co2 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second C site, C(2) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with two equivalent C(2)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with two equivalent V(2)Ta6V2Co4 cuboctahedra, edges with four equivalent V(1)Ta6VCo5 cuboctahedra, and faces with two equivalent V(3)Ta6V4Co2 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. is represented by the CIF card [CIF]
data_Ta6V3Co3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.150
_cell_length_b   8.150
_cell_length_c   8.150
_cell_angle_alpha   120.150
_cell_angle_beta   119.941
_cell_angle_gamma   89.921
_symmetry_Int_Tables_number   1
_cell_volume   382.487
_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
  Ta  Ta0  1  0.068  0.568  0.500  1.0
  Ta  Ta1  1  0.683  0.183  0.500  1.0
  Ta  Ta2  1  0.066  0.182  0.499  1.0
  Ta  Ta3  1  0.683  0.567  0.501  1.0
  Ta  Ta4  1  0.683  0.182  0.116  1.0
  Ta  Ta5  1  0.066  0.567  0.884  1.0
  Ta  Ta6  1  0.434  0.434  0.000  1.0
  Ta  Ta7  1  0.818  0.818  0.000  1.0
  Ta  Ta8  1  0.434  0.815  0.999  1.0
  Ta  Ta9  1  0.817  0.435  0.001  1.0
  Ta  Ta10  1  0.817  0.815  0.382  1.0
  Ta  Ta11  1  0.434  0.435  0.618  1.0
  V  V12  1  0.755  0.004  0.751  1.0
  V  V13  1  0.254  0.004  0.249  1.0
  V  V14  1  0.248  0.490  0.242  1.0
  V  V15  1  0.248  0.006  0.758  1.0
  V  V16  1  0.135  0.796  0.339  1.0
  V  V17  1  0.456  0.796  0.661  1.0
  Co  Co18  1  0.456  0.115  0.659  1.0
  Co  Co19  1  0.456  0.797  0.341  1.0
  Co  Co20  1  0.359  0.202  0.157  1.0
  Co  Co21  1  0.046  0.202  0.843  1.0
  Co  Co22  1  0.045  0.887  0.842  1.0
  Co  Co23  1  0.045  0.203  0.158  1.0
  C  C24  1  0.252  0.499  0.752  1.0
  C  C25  1  0.747  0.499  0.248  1.0
  C  C26  1  0.749  1.000  0.251  1.0
  C  C27  1  0.749  0.498  0.749  1.0
[/CIF]
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The material described by Ta6V3Co3C2 crystallizes in the orthorhombic Imm2 space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to two equivalent V(2), two equivalent V(3), two equivalent Co(3), and two equivalent C(1) atoms. In the second Ta site, Ta(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent Co(1), two equivalent Co(2), and two equivalent C(2) atoms. In the third Ta site, Ta(3) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Co(1), one Co(2), one Co(3), one C(1), and one C(2) atom. In the fourth Ta site, Ta(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(2), two equivalent Co(1), two equivalent Co(2), and two equivalent C(1) atoms. In the fifth Ta site, Ta(5) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1), two equivalent V(3), two equivalent Co(3), and two equivalent C(2) atoms. In the sixth Ta site, Ta(6) is bonded in a distorted bent 150 degrees geometry to one V(1), one V(2), one V(3), one Co(1), one Co(2), one Co(3), one C(1), and one C(2) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(3), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form distorted VTa6VCo5 cuboctahedra that share corners with three equivalent V(3)Ta6V4Co2 cuboctahedra, edges with two equivalent C(1)Ta6 octahedra, edges with four equivalent C(2)Ta6 octahedra, faces with two equivalent V(3)Ta6V4Co2 cuboctahedra, faces with two equivalent V(1)Ta6VCo5 cuboctahedra, and faces with four equivalent V(2)Ta6V2Co4 cuboctahedra. In the second V site, V(2) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), two equivalent V(3), one Co(1), one Co(3), and two equivalent Co(2) atoms to form distorted VTa6V2Co4 cuboctahedra that share edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, faces with two equivalent V(2)Ta6V2Co4 cuboctahedra, faces with two equivalent V(3)Ta6V4Co2 cuboctahedra, and faces with four equivalent V(1)Ta6VCo5 cuboctahedra. In the third V site, V(3) is bonded to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(1), one V(3), two equivalent V(2), and two equivalent Co(1) atoms to form distorted VTa6V4Co2 cuboctahedra that share  a cornercorner with one V(3)Ta6V4Co2 cuboctahedra, corners with three equivalent V(1)Ta6VCo5 cuboctahedra, corners with three equivalent C(1)Ta6 octahedra,  a faceface with one V(3)Ta6V4Co2 cuboctahedra, faces with two equivalent V(2)Ta6V2Co4 cuboctahedra, faces with two equivalent V(1)Ta6VCo5 cuboctahedra,  a faceface with one C(1)Ta6 octahedra, and faces with two equivalent C(2)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), two equivalent V(3), and one Co(1) atom. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to one Ta(2), one Ta(4), two equivalent Ta(3), two equivalent Ta(6), one V(1), two equivalent V(2), one Co(2), and two equivalent Co(3) atoms. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to one Ta(1), one Ta(5), two equivalent Ta(3), two equivalent Ta(6), one V(2), two equivalent V(1), one Co(3), and two equivalent Co(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ta(1), one Ta(4), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with three equivalent V(3)Ta6V4Co2 cuboctahedra, corners with two equivalent C(1)Ta6 octahedra, corners with four equivalent C(2)Ta6 octahedra, edges with two equivalent V(1)Ta6VCo5 cuboctahedra, edges with four equivalent V(2)Ta6V2Co4 cuboctahedra, and  a faceface with one V(3)Ta6V4Co2 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the second C site, C(2) is bonded to one Ta(2), one Ta(5), two equivalent Ta(3), and two equivalent Ta(6) atoms to form CTa6 octahedra that share corners with two equivalent C(2)Ta6 octahedra, corners with four equivalent C(1)Ta6 octahedra, edges with two equivalent V(2)Ta6V2Co4 cuboctahedra, edges with four equivalent V(1)Ta6VCo5 cuboctahedra, and faces with two equivalent V(3)Ta6V4Co2 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. is represented by the CIF card [CIF]
data_Ta6V3Co3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.150
_cell_length_b   8.150
_cell_length_c   8.150
_cell_angle_alpha   120.150
_cell_angle_beta   119.941
_cell_angle_gamma   89.921
_symmetry_Int_Tables_number   1
_cell_volume   382.487
_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
  Ta  Ta0  1  0.068  0.568  0.500  1.0
  Ta  Ta1  1  0.683  0.183  0.500  1.0
  Ta  Ta2  1  0.066  0.182  0.499  1.0
  Ta  Ta3  1  0.683  0.567  0.501  1.0
  Ta  Ta4  1  0.683  0.182  0.116  1.0
  Ta  Ta5  1  0.066  0.567  0.884  1.0
  Ta  Ta6  1  0.434  0.434  0.000  1.0
  Ta  Ta7  1  0.818  0.818  0.000  1.0
  Ta  Ta8  1  0.434  0.815  0.999  1.0
  Ta  Ta9  1  0.817  0.435  0.001  1.0
  Ta  Ta10  1  0.817  0.815  0.382  1.0
  Ta  Ta11  1  0.434  0.435  0.618  1.0
  V  V12  1  0.755  0.004  0.751  1.0
  V  V13  1  0.254  0.004  0.249  1.0
  V  V14  1  0.248  0.490  0.242  1.0
  V  V15  1  0.248  0.006  0.758  1.0
  V  V16  1  0.135  0.796  0.339  1.0
  V  V17  1  0.456  0.796  0.661  1.0
  Co  Co18  1  0.456  0.115  0.659  1.0
  Co  Co19  1  0.456  0.797  0.341  1.0
  Co  Co20  1  0.359  0.202  0.157  1.0
  Co  Co21  1  0.046  0.202  0.843  1.0
  Co  Co22  1  0.045  0.887  0.842  1.0
  Co  Co23  1  0.045  0.203  0.158  1.0
  C  C24  1  0.252  0.499  0.752  1.0
  C  C25  1  0.747  0.499  0.248  1.0
  C  C26  1  0.749  1.000  0.251  1.0
  C  C27  1  0.749  0.498  0.749  1.0
[/CIF]
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