The material described by Ti4ZnO8 crystallizes in the monoclinic Cm space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Ti site, Ti(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-52°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form ZnO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(4) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to one Ti(2), two equivalent Ti(1), and one Zn(1) atom to form OTi3Zn trigonal pyramids that share corners with two equivalent O(4)Ti3Zn trigonal pyramids, edges with two equivalent O(7)Ti3Zn2 square pyramids, and edges with two equivalent O(6)Ti3Zn2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded to one Ti(3), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share corners with two equivalent O(7)Ti3Zn2 square pyramids,  an edgeedge with one O(7)Ti3Zn2 square pyramid, edges with two equivalent O(6)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(4)Ti3Zn trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(1), two equivalent Ti(4), and two equivalent Zn(1) atoms to form OTi3Zn2 square pyramids that share corners with two equivalent O(6)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(7)Ti3Zn2 square pyramids,  an edgeedge with one O(6)Ti3Zn2 trigonal bipyramid, and edges with two equivalent O(4)Ti3Zn trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.473
_cell_length_b   7.473
_cell_length_c   9.650
_cell_angle_alpha   50.843
_cell_angle_beta   50.843
_cell_angle_gamma   22.851
_symmetry_Int_Tables_number   1
_cell_volume   160.082
_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  0.375  0.375  0.425  1.0
  Ti  Ti1  1  0.858  0.858  0.795  1.0
  Ti  Ti2  1  0.163  0.163  0.160  1.0
  Ti  Ti3  1  0.646  0.646  0.513  1.0
  Zn  Zn4  1  0.668  0.668  0.799  1.0
  O  O5  1  0.144  0.144  0.379  1.0
  O  O6  1  0.541  0.541  0.246  1.0
  O  O7  1  0.470  0.470  0.710  1.0
  O  O8  1  0.860  0.860  0.584  1.0
  O  O9  1  0.826  0.826  0.354  1.0
  O  O10  1  0.213  0.213  0.902  1.0
  O  O11  1  0.161  0.161  0.655  1.0
  O  O12  1  0.781  0.781  0.049  1.0
[/CIF]
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The material described by Ti4ZnO8 crystallizes in the monoclinic Cm space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Ti site, Ti(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, edges with two equivalent Ti(4)O6 octahedra, and  an edgeedge with one Zn(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-52°. Zn(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form ZnO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Zn(1)O5 square pyramids, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(4) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to one Ti(2), two equivalent Ti(1), and one Zn(1) atom to form OTi3Zn trigonal pyramids that share corners with two equivalent O(4)Ti3Zn trigonal pyramids, edges with two equivalent O(7)Ti3Zn2 square pyramids, and edges with two equivalent O(6)Ti3Zn2 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded to one Ti(3), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share corners with two equivalent O(7)Ti3Zn2 square pyramids,  an edgeedge with one O(7)Ti3Zn2 square pyramid, edges with two equivalent O(6)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(4)Ti3Zn trigonal pyramids. In the seventh O site, O(7) is bonded to one Ti(1), two equivalent Ti(4), and two equivalent Zn(1) atoms to form OTi3Zn2 square pyramids that share corners with two equivalent O(6)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(7)Ti3Zn2 square pyramids,  an edgeedge with one O(6)Ti3Zn2 trigonal bipyramid, and edges with two equivalent O(4)Ti3Zn trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.473
_cell_length_b   7.473
_cell_length_c   9.650
_cell_angle_alpha   50.843
_cell_angle_beta   50.843
_cell_angle_gamma   22.851
_symmetry_Int_Tables_number   1
_cell_volume   160.082
_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  0.375  0.375  0.425  1.0
  Ti  Ti1  1  0.858  0.858  0.795  1.0
  Ti  Ti2  1  0.163  0.163  0.160  1.0
  Ti  Ti3  1  0.646  0.646  0.513  1.0
  Zn  Zn4  1  0.668  0.668  0.799  1.0
  O  O5  1  0.144  0.144  0.379  1.0
  O  O6  1  0.541  0.541  0.246  1.0
  O  O7  1  0.470  0.470  0.710  1.0
  O  O8  1  0.860  0.860  0.584  1.0
  O  O9  1  0.826  0.826  0.354  1.0
  O  O10  1  0.213  0.213  0.902  1.0
  O  O11  1  0.161  0.161  0.655  1.0
  O  O12  1  0.781  0.781  0.049  1.0
[/CIF]
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