The material structure described by Ti2ZrO crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr(2) and four equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to two equivalent Zr(1) and twelve equivalent Ti(1) atoms. Ti(1) is bonded in a 2-coordinate geometry to three equivalent Zr(2) and two equivalent O(1) atoms. O(1) is bonded to two equivalent Zr(1) and four equivalent Ti(1) atoms to form a mixture of corner and face-sharing OZr2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.759
_cell_length_b   4.759
_cell_length_c   6.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.448
_symmetry_Int_Tables_number   1
_cell_volume   121.830
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.663  0.337  0.254  1.0
  Ti  Ti3  1  0.663  0.337  0.746  1.0
  Ti  Ti4  1  0.337  0.663  0.746  1.0
  Ti  Ti5  1  0.337  0.663  0.254  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Ti2ZrO crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr(2) and four equivalent O(1) atoms. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to two equivalent Zr(1) and twelve equivalent Ti(1) atoms. Ti(1) is bonded in a 2-coordinate geometry to three equivalent Zr(2) and two equivalent O(1) atoms. O(1) is bonded to two equivalent Zr(1) and four equivalent Ti(1) atoms to form a mixture of corner and face-sharing OZr2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.759
_cell_length_b   4.759
_cell_length_c   6.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.448
_symmetry_Int_Tables_number   1
_cell_volume   121.830
_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
  Zr  Zr0  1  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.663  0.337  0.254  1.0
  Ti  Ti3  1  0.663  0.337  0.746  1.0
  Ti  Ti4  1  0.337  0.663  0.746  1.0
  Ti  Ti5  1  0.337  0.663  0.254  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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