The material described by Ti2Nb2Ni2C crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the third Nb site, Nb(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Nb(1), one Nb(3), two equivalent Nb(2), and three equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Nb(1), one Nb(3), two equivalent Nb(2), and three equivalent Ni(2) atoms. C(1) is bonded to two equivalent Ti(2), one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form corner-sharing CTi2Nb4 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. is represented by the CIF card [CIF]
data_Ti2Nb2Ni2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   8.172
_cell_length_c   8.172
_cell_angle_alpha   119.630
_cell_angle_beta   119.630
_cell_angle_gamma   90.641
_symmetry_Int_Tables_number   1
_cell_volume   388.043
_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
  Ti  Ti0  1  0.873  0.120  0.248  1.0
  Ti  Ti1  1  0.880  0.127  0.752  1.0
  Ti  Ti2  1  0.375  0.127  0.248  1.0
  Ti  Ti3  1  0.873  0.625  0.752  1.0
  Ti  Ti4  1  0.315  0.685  0.000  1.0
  Ti  Ti5  1  0.685  0.315  0.000  1.0
  Ti  Ti6  1  0.685  0.685  0.369  1.0
  Ti  Ti7  1  0.315  0.315  0.631  1.0
  Nb  Nb8  1  0.683  0.683  0.000  1.0
  Nb  Nb9  1  0.317  0.317  0.000  1.0
  Nb  Nb10  1  0.433  0.567  0.500  1.0
  Nb  Nb11  1  0.067  0.933  0.500  1.0
  Nb  Nb12  1  0.067  0.567  0.134  1.0
  Nb  Nb13  1  0.433  0.933  0.866  1.0
  Nb  Nb14  1  0.066  0.566  0.500  1.0
  Nb  Nb15  1  0.434  0.934  0.500  1.0
  Ni  Ni16  1  0.078  0.919  0.842  1.0
  Ni  Ni17  1  0.081  0.922  0.158  1.0
  Ni  Ni18  1  0.764  0.922  0.842  1.0
  Ni  Ni19  1  0.078  0.236  0.158  1.0
  Ni  Ni20  1  0.665  0.328  0.663  1.0
  Ni  Ni21  1  0.672  0.335  0.337  1.0
  Ni  Ni22  1  0.998  0.335  0.663  1.0
  Ni  Ni23  1  0.665  0.002  0.337  1.0
  C  C24  1  0.379  0.627  0.249  1.0
  C  C25  1  0.373  0.621  0.751  1.0
  C  C26  1  0.870  0.621  0.249  1.0
  C  C27  1  0.379  0.130  0.751  1.0
[/CIF]
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The material described by Ti2Nb2Ni2C crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. In the third Nb site, Nb(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Nb(1), one Nb(3), two equivalent Nb(2), and three equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), one Nb(1), one Nb(3), two equivalent Nb(2), and three equivalent Ni(2) atoms. C(1) is bonded to two equivalent Ti(2), one Nb(1), one Nb(3), and two equivalent Nb(2) atoms to form corner-sharing CTi2Nb4 octahedra. The corner-sharing octahedral tilt angles range from 34-39°. is represented by the CIF card [CIF]
data_Ti2Nb2Ni2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   8.172
_cell_length_c   8.172
_cell_angle_alpha   119.630
_cell_angle_beta   119.630
_cell_angle_gamma   90.641
_symmetry_Int_Tables_number   1
_cell_volume   388.043
_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
  Ti  Ti0  1  0.873  0.120  0.248  1.0
  Ti  Ti1  1  0.880  0.127  0.752  1.0
  Ti  Ti2  1  0.375  0.127  0.248  1.0
  Ti  Ti3  1  0.873  0.625  0.752  1.0
  Ti  Ti4  1  0.315  0.685  0.000  1.0
  Ti  Ti5  1  0.685  0.315  0.000  1.0
  Ti  Ti6  1  0.685  0.685  0.369  1.0
  Ti  Ti7  1  0.315  0.315  0.631  1.0
  Nb  Nb8  1  0.683  0.683  0.000  1.0
  Nb  Nb9  1  0.317  0.317  0.000  1.0
  Nb  Nb10  1  0.433  0.567  0.500  1.0
  Nb  Nb11  1  0.067  0.933  0.500  1.0
  Nb  Nb12  1  0.067  0.567  0.134  1.0
  Nb  Nb13  1  0.433  0.933  0.866  1.0
  Nb  Nb14  1  0.066  0.566  0.500  1.0
  Nb  Nb15  1  0.434  0.934  0.500  1.0
  Ni  Ni16  1  0.078  0.919  0.842  1.0
  Ni  Ni17  1  0.081  0.922  0.158  1.0
  Ni  Ni18  1  0.764  0.922  0.842  1.0
  Ni  Ni19  1  0.078  0.236  0.158  1.0
  Ni  Ni20  1  0.665  0.328  0.663  1.0
  Ni  Ni21  1  0.672  0.335  0.337  1.0
  Ni  Ni22  1  0.998  0.335  0.663  1.0
  Ni  Ni23  1  0.665  0.002  0.337  1.0
  C  C24  1  0.379  0.627  0.249  1.0
  C  C25  1  0.373  0.621  0.751  1.0
  C  C26  1  0.870  0.621  0.249  1.0
  C  C27  1  0.379  0.130  0.751  1.0
[/CIF]
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