The material described by Ti5ZnO7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 5-54°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-74°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(3)Ti5 square pyramid, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with four equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with five equivalent O(1)Ti6 octahedra, edges with two equivalent O(3)Ti5 square pyramids, and  an edgeedge with one O(2)Ti3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(4) is bonded to two equivalent Ti(2) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with eight equivalent O(2)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti5 square pyramids,  a cornercorner with one O(4)Ti2Zn2 tetrahedra,  a cornercorner with one O(2)Ti3Zn2 trigonal bipyramid, edges with five equivalent O(1)Ti6 octahedra, edges with five equivalent O(3)Ti5 square pyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with four equivalent O(4)Ti2Zn2 tetrahedra, corners with two equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra,  an edgeedge with one O(3)Ti5 square pyramid,  an edgeedge with one O(4)Ti2Zn2 tetrahedra, and edges with three equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Ti5ZnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.141
_cell_length_c   17.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.413
_symmetry_Int_Tables_number   1
_cell_volume   261.529
_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
  Ti  Ti0  1  0.709  0.291  0.571  1.0
  Ti  Ti1  1  0.538  0.462  0.149  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.462  0.538  0.851  1.0
  Ti  Ti5  1  0.291  0.709  0.429  1.0
  Ti  Ti6  1  0.291  0.709  0.071  1.0
  Ti  Ti7  1  0.709  0.291  0.929  1.0
  Ti  Ti8  1  0.462  0.538  0.649  1.0
  Ti  Ti9  1  0.538  0.462  0.351  1.0
  Zn  Zn10  1  0.210  0.790  0.750  1.0
  Zn  Zn11  1  0.790  0.210  0.250  1.0
  O  O12  1  0.357  0.643  0.956  1.0
  O  O13  1  0.643  0.357  0.044  1.0
  O  O14  1  0.643  0.357  0.456  1.0
  O  O15  1  0.357  0.643  0.544  1.0
  O  O16  1  0.818  0.182  0.827  1.0
  O  O17  1  0.182  0.818  0.173  1.0
  O  O18  1  0.182  0.818  0.327  1.0
  O  O19  1  0.818  0.182  0.673  1.0
  O  O20  1  0.090  0.910  0.886  1.0
  O  O21  1  0.910  0.090  0.114  1.0
  O  O22  1  0.910  0.090  0.386  1.0
  O  O23  1  0.090  0.910  0.614  1.0
  O  O24  1  0.555  0.445  0.750  1.0
  O  O25  1  0.445  0.555  0.250  1.0
[/CIF]
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The material described by Ti5ZnO7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 5-54°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-74°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(3)Ti5 square pyramid, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with four equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with five equivalent O(1)Ti6 octahedra, edges with two equivalent O(3)Ti5 square pyramids, and  an edgeedge with one O(2)Ti3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(4) is bonded to two equivalent Ti(2) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with eight equivalent O(2)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti5 square pyramids,  a cornercorner with one O(4)Ti2Zn2 tetrahedra,  a cornercorner with one O(2)Ti3Zn2 trigonal bipyramid, edges with five equivalent O(1)Ti6 octahedra, edges with five equivalent O(3)Ti5 square pyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with four equivalent O(4)Ti2Zn2 tetrahedra, corners with two equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra,  an edgeedge with one O(3)Ti5 square pyramid,  an edgeedge with one O(4)Ti2Zn2 tetrahedra, and edges with three equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Ti5ZnO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.141
_cell_length_c   17.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.413
_symmetry_Int_Tables_number   1
_cell_volume   261.529
_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
  Ti  Ti0  1  0.709  0.291  0.571  1.0
  Ti  Ti1  1  0.538  0.462  0.149  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.462  0.538  0.851  1.0
  Ti  Ti5  1  0.291  0.709  0.429  1.0
  Ti  Ti6  1  0.291  0.709  0.071  1.0
  Ti  Ti7  1  0.709  0.291  0.929  1.0
  Ti  Ti8  1  0.462  0.538  0.649  1.0
  Ti  Ti9  1  0.538  0.462  0.351  1.0
  Zn  Zn10  1  0.210  0.790  0.750  1.0
  Zn  Zn11  1  0.790  0.210  0.250  1.0
  O  O12  1  0.357  0.643  0.956  1.0
  O  O13  1  0.643  0.357  0.044  1.0
  O  O14  1  0.643  0.357  0.456  1.0
  O  O15  1  0.357  0.643  0.544  1.0
  O  O16  1  0.818  0.182  0.827  1.0
  O  O17  1  0.182  0.818  0.173  1.0
  O  O18  1  0.182  0.818  0.327  1.0
  O  O19  1  0.818  0.182  0.673  1.0
  O  O20  1  0.090  0.910  0.886  1.0
  O  O21  1  0.910  0.090  0.114  1.0
  O  O22  1  0.910  0.090  0.386  1.0
  O  O23  1  0.090  0.910  0.614  1.0
  O  O24  1  0.555  0.445  0.750  1.0
  O  O25  1  0.445  0.555  0.250  1.0
[/CIF]
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