The material structure described by Zr12Ti4Ni8O crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to four equivalent Zr(2), two equivalent Ti(2), one Ni(1), three equivalent Ni(2), and one O(1) atom. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), one Ti(1), one Ti(2), one Ni(1), and three equivalent Ni(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Zr(2) and six equivalent Ni(2) atoms to form distorted face-sharing TiZr6Ni6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted TiZr6Ni6 cuboctahedra that share edges with two equivalent O(1)Zr6 octahedra, faces with two equivalent Ti(1)Zr6Ni6 cuboctahedra, and faces with four equivalent Ti(2)Zr6Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), three equivalent Ti(2), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), two equivalent Ti(2), one Ni(1), and two equivalent Ni(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share edges with six equivalent Ti(2)Zr6Ni6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr12Ti4Ni8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.411
_cell_length_b   8.411
_cell_length_c   8.411
_cell_angle_alpha   60.015
_cell_angle_beta   60.015
_cell_angle_gamma   60.015
_symmetry_Int_Tables_number   1
_cell_volume   420.958
_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
  Zr  Zr0  1  0.433  0.433  0.819  1.0
  Zr  Zr1  1  0.819  0.433  0.433  1.0
  Zr  Zr2  1  0.433  0.819  0.433  1.0
  Zr  Zr3  1  0.819  0.819  0.429  1.0
  Zr  Zr4  1  0.429  0.819  0.819  1.0
  Zr  Zr5  1  0.819  0.429  0.819  1.0
  Zr  Zr6  1  0.567  0.567  0.181  1.0
  Zr  Zr7  1  0.181  0.567  0.567  1.0
  Zr  Zr8  1  0.567  0.181  0.567  1.0
  Zr  Zr9  1  0.181  0.181  0.571  1.0
  Zr  Zr10  1  0.571  0.181  0.181  1.0
  Zr  Zr11  1  0.181  0.571  0.181  1.0
  Ti  Ti12  1  0.000  0.000  0.000  1.0
  Ti  Ti13  1  0.000  0.500  0.000  1.0
  Ti  Ti14  1  0.500  0.000  0.000  1.0
  Ti  Ti15  1  0.000  0.000  0.500  1.0
  Ni  Ni16  1  0.791  0.791  0.791  1.0
  Ni  Ni17  1  0.796  0.110  0.796  1.0
  Ni  Ni18  1  0.110  0.796  0.796  1.0
  Ni  Ni19  1  0.796  0.796  0.110  1.0
  Ni  Ni20  1  0.209  0.209  0.209  1.0
  Ni  Ni21  1  0.204  0.890  0.204  1.0
  Ni  Ni22  1  0.890  0.204  0.204  1.0
  Ni  Ni23  1  0.204  0.204  0.890  1.0
  O  O24  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Zr12Ti4Ni8O crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to four equivalent Zr(2), two equivalent Ti(2), one Ni(1), three equivalent Ni(2), and one O(1) atom. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), one Ti(1), one Ti(2), one Ni(1), and three equivalent Ni(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Zr(2) and six equivalent Ni(2) atoms to form distorted face-sharing TiZr6Ni6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted TiZr6Ni6 cuboctahedra that share edges with two equivalent O(1)Zr6 octahedra, faces with two equivalent Ti(1)Zr6Ni6 cuboctahedra, and faces with four equivalent Ti(2)Zr6Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), three equivalent Ti(2), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), two equivalent Ti(2), one Ni(1), and two equivalent Ni(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share edges with six equivalent Ti(2)Zr6Ni6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr12Ti4Ni8O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.411
_cell_length_b   8.411
_cell_length_c   8.411
_cell_angle_alpha   60.015
_cell_angle_beta   60.015
_cell_angle_gamma   60.015
_symmetry_Int_Tables_number   1
_cell_volume   420.958
_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
  Zr  Zr0  1  0.433  0.433  0.819  1.0
  Zr  Zr1  1  0.819  0.433  0.433  1.0
  Zr  Zr2  1  0.433  0.819  0.433  1.0
  Zr  Zr3  1  0.819  0.819  0.429  1.0
  Zr  Zr4  1  0.429  0.819  0.819  1.0
  Zr  Zr5  1  0.819  0.429  0.819  1.0
  Zr  Zr6  1  0.567  0.567  0.181  1.0
  Zr  Zr7  1  0.181  0.567  0.567  1.0
  Zr  Zr8  1  0.567  0.181  0.567  1.0
  Zr  Zr9  1  0.181  0.181  0.571  1.0
  Zr  Zr10  1  0.571  0.181  0.181  1.0
  Zr  Zr11  1  0.181  0.571  0.181  1.0
  Ti  Ti12  1  0.000  0.000  0.000  1.0
  Ti  Ti13  1  0.000  0.500  0.000  1.0
  Ti  Ti14  1  0.500  0.000  0.000  1.0
  Ti  Ti15  1  0.000  0.000  0.500  1.0
  Ni  Ni16  1  0.791  0.791  0.791  1.0
  Ni  Ni17  1  0.796  0.110  0.796  1.0
  Ni  Ni18  1  0.110  0.796  0.796  1.0
  Ni  Ni19  1  0.796  0.796  0.110  1.0
  Ni  Ni20  1  0.209  0.209  0.209  1.0
  Ni  Ni21  1  0.204  0.890  0.204  1.0
  Ni  Ni22  1  0.890  0.204  0.204  1.0
  Ni  Ni23  1  0.204  0.204  0.890  1.0
  O  O24  1  0.500  0.500  0.500  1.0
[/CIF]
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