The material described by Ti16Hg4C5 crystallizes in the tetragonal P4/mmm space group. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ti(7), one Hg(1), and four equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Hg(1) and four equivalent C(2) atoms. In the third Ti site, Ti(3) is bonded to eight equivalent Ti(6) and four equivalent C(3) atoms to form distorted TiTi8C4 cuboctahedra that share corners with four equivalent Ti(3)Ti8C4 cuboctahedra, faces with four equivalent Ti(3)Ti8C4 cuboctahedra, and faces with four equivalent C(3)Ti12 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent Ti(7) and four equivalent C(1) atoms to form a mixture of face, corner, and edge-sharing TiTi2C4 octahedra. The corner-sharing octahedra are not tilted. In the fifth Ti site, Ti(5) is bonded in a bent 120 degrees geometry to two equivalent Hg(2) and two equivalent C(2) atoms. In the sixth Ti site, Ti(6) is bonded in a 10-coordinate geometry to two equivalent Ti(3), four equivalent Ti(6), two equivalent Hg(2), and two equivalent C(3) atoms. In the seventh Ti site, Ti(7) is bonded to two equivalent Ti(1) and four equivalent Ti(4) atoms to form corner-sharing TiTi6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to four equivalent Ti(5) and four equivalent Ti(6) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ti(4) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to four equivalent Ti(2) and four equivalent Ti(5) atoms. In the third C site, C(3) is bonded to four equivalent Ti(3) and eight equivalent Ti(6) atoms to form CTi12 cuboctahedra that share corners with four equivalent C(3)Ti12 cuboctahedra, faces with four equivalent Ti(3)Ti8C4 cuboctahedra, and faces with four equivalent C(3)Ti12 cuboctahedra. is represented by the CIF card [CIF]
data_Ti16Hg4C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   3.767
_cell_length_c   33.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.200
_cell_formula_units_Z   1
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  0.500  0.500  0.027  1.0
  Ti  Ti1  1  0.500  0.500  0.173  1.0
  Ti  Ti2  1  0.500  0.500  0.345  1.0
  Ti  Ti3  1  0.500  0.500  0.600  1.0
  Ti  Ti4  1  0.500  0.500  0.855  1.0
  Ti  Ti5  1  0.500  0.000  0.100  1.0
  Ti  Ti6  1  0.500  0.000  0.402  1.0
  Ti  Ti7  1  0.500  0.000  0.547  1.0
  Ti  Ti8  1  0.500  0.000  0.653  1.0
  Ti  Ti9  1  0.500  0.000  0.798  1.0
  Ti  Ti10  1  0.000  0.500  0.100  1.0
  Ti  Ti11  1  0.000  0.500  0.402  1.0
  Ti  Ti12  1  0.000  0.500  0.547  1.0
  Ti  Ti13  1  0.000  0.500  0.653  1.0
  Ti  Ti14  1  0.000  0.500  0.798  1.0
  Ti  Ti15  1  0.500  0.500  0.100  1.0
  Hg  Hg16  1  0.500  0.500  0.258  1.0
  Hg  Hg17  1  0.500  0.500  0.475  1.0
  Hg  Hg18  1  0.500  0.500  0.725  1.0
  Hg  Hg19  1  0.500  0.500  0.942  1.0
  C  C20  1  0.000  0.000  0.051  1.0
  C  C21  1  0.000  0.000  0.149  1.0
  C  C22  1  0.000  0.000  0.368  1.0
  C  C23  1  0.000  0.000  0.600  1.0
  C  C24  1  0.000  0.000  0.832  1.0
[/CIF]
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The material described by Ti16Hg4C5 crystallizes in the tetragonal P4/mmm space group. There are seven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ti(7), one Hg(1), and four equivalent C(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Hg(1) and four equivalent C(2) atoms. In the third Ti site, Ti(3) is bonded to eight equivalent Ti(6) and four equivalent C(3) atoms to form distorted TiTi8C4 cuboctahedra that share corners with four equivalent Ti(3)Ti8C4 cuboctahedra, faces with four equivalent Ti(3)Ti8C4 cuboctahedra, and faces with four equivalent C(3)Ti12 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent Ti(7) and four equivalent C(1) atoms to form a mixture of face, corner, and edge-sharing TiTi2C4 octahedra. The corner-sharing octahedra are not tilted. In the fifth Ti site, Ti(5) is bonded in a bent 120 degrees geometry to two equivalent Hg(2) and two equivalent C(2) atoms. In the sixth Ti site, Ti(6) is bonded in a 10-coordinate geometry to two equivalent Ti(3), four equivalent Ti(6), two equivalent Hg(2), and two equivalent C(3) atoms. In the seventh Ti site, Ti(7) is bonded to two equivalent Ti(1) and four equivalent Ti(4) atoms to form corner-sharing TiTi6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to four equivalent Ti(5) and four equivalent Ti(6) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ti(4) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to four equivalent Ti(2) and four equivalent Ti(5) atoms. In the third C site, C(3) is bonded to four equivalent Ti(3) and eight equivalent Ti(6) atoms to form CTi12 cuboctahedra that share corners with four equivalent C(3)Ti12 cuboctahedra, faces with four equivalent Ti(3)Ti8C4 cuboctahedra, and faces with four equivalent C(3)Ti12 cuboctahedra. is represented by the CIF card [CIF]
data_Ti16Hg4C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   3.767
_cell_length_c   33.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.200
_cell_formula_units_Z   1
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  0.500  0.500  0.027  1.0
  Ti  Ti1  1  0.500  0.500  0.173  1.0
  Ti  Ti2  1  0.500  0.500  0.345  1.0
  Ti  Ti3  1  0.500  0.500  0.600  1.0
  Ti  Ti4  1  0.500  0.500  0.855  1.0
  Ti  Ti5  1  0.500  0.000  0.100  1.0
  Ti  Ti6  1  0.500  0.000  0.402  1.0
  Ti  Ti7  1  0.500  0.000  0.547  1.0
  Ti  Ti8  1  0.500  0.000  0.653  1.0
  Ti  Ti9  1  0.500  0.000  0.798  1.0
  Ti  Ti10  1  0.000  0.500  0.100  1.0
  Ti  Ti11  1  0.000  0.500  0.402  1.0
  Ti  Ti12  1  0.000  0.500  0.547  1.0
  Ti  Ti13  1  0.000  0.500  0.653  1.0
  Ti  Ti14  1  0.000  0.500  0.798  1.0
  Ti  Ti15  1  0.500  0.500  0.100  1.0
  Hg  Hg16  1  0.500  0.500  0.258  1.0
  Hg  Hg17  1  0.500  0.500  0.475  1.0
  Hg  Hg18  1  0.500  0.500  0.725  1.0
  Hg  Hg19  1  0.500  0.500  0.942  1.0
  C  C20  1  0.000  0.000  0.051  1.0
  C  C21  1  0.000  0.000  0.149  1.0
  C  C22  1  0.000  0.000  0.368  1.0
  C  C23  1  0.000  0.000  0.600  1.0
  C  C24  1  0.000  0.000  0.832  1.0
[/CIF]
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