The material described by ZrTiZn4O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with six equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted corner-sharing OZrZn3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Ti(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiZn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.211
_cell_angle_alpha   60.025
_cell_angle_beta   60.025
_cell_angle_gamma   58.722
_symmetry_Int_Tables_number   1
_cell_volume   165.364
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.639  0.639  0.106  1.0
  Zn  Zn3  1  0.361  0.361  0.894  1.0
  Zn  Zn4  1  0.500  0.000  0.500  1.0
  Zn  Zn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.239  0.239  0.285  1.0
  O  O7  1  0.769  0.222  0.767  1.0
  O  O8  1  0.231  0.778  0.233  1.0
  O  O9  1  0.761  0.761  0.715  1.0
  O  O10  1  0.225  0.225  0.765  1.0
  O  O11  1  0.222  0.769  0.767  1.0
  O  O12  1  0.778  0.231  0.233  1.0
  O  O13  1  0.775  0.775  0.235  1.0
[/CIF]
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The material described by ZrTiZn4O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, and corners with six equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted corner-sharing OZrZn3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Ti(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Zn(1), and two equivalent Zn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTiZn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.211
_cell_angle_alpha   60.025
_cell_angle_beta   60.025
_cell_angle_gamma   58.722
_symmetry_Int_Tables_number   1
_cell_volume   165.364
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Zn  Zn2  1  0.639  0.639  0.106  1.0
  Zn  Zn3  1  0.361  0.361  0.894  1.0
  Zn  Zn4  1  0.500  0.000  0.500  1.0
  Zn  Zn5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.239  0.239  0.285  1.0
  O  O7  1  0.769  0.222  0.767  1.0
  O  O8  1  0.231  0.778  0.233  1.0
  O  O9  1  0.761  0.761  0.715  1.0
  O  O10  1  0.225  0.225  0.765  1.0
  O  O11  1  0.222  0.769  0.767  1.0
  O  O12  1  0.778  0.231  0.233  1.0
  O  O13  1  0.775  0.775  0.235  1.0
[/CIF]
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