The material structure described by Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) 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 corners with five equivalent Ti(1)O6 octahedra and corners with four equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-85°. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Zn(2) atoms to form OTiZn3 tetrahedra that share  a cornercorner with one O(4)Ti2Zn2 tetrahedra and corners with six equivalent O(1)TiZn3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Zn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Zn(1), and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(4)Ti2Zn2 tetrahedra and corners with two equivalent O(1)TiZn3 tetrahedra. is represented by the CIF card [CIF]
data_Ti2Zn3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.547
_cell_length_b   9.547
_cell_length_c   5.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.054
_symmetry_Int_Tables_number   1
_cell_volume   253.182
_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  0.150  0.357  0.248  1.0
  Ti  Ti1  1  0.850  0.643  0.748  1.0
  Ti  Ti2  1  0.643  0.850  0.748  1.0
  Ti  Ti3  1  0.357  0.150  0.248  1.0
  Zn  Zn4  1  0.743  0.743  0.282  1.0
  Zn  Zn5  1  0.257  0.257  0.782  1.0
  Zn  Zn6  1  0.976  0.581  0.201  1.0
  Zn  Zn7  1  0.024  0.419  0.701  1.0
  Zn  Zn8  1  0.581  0.976  0.201  1.0
  Zn  Zn9  1  0.419  0.024  0.701  1.0
  O  O10  1  0.351  0.941  0.309  1.0
  O  O11  1  0.649  0.059  0.809  1.0
  O  O12  1  0.059  0.649  0.809  1.0
  O  O13  1  0.941  0.351  0.309  1.0
  O  O14  1  0.552  0.296  0.927  1.0
  O  O15  1  0.448  0.704  0.427  1.0
  O  O16  1  0.704  0.448  0.427  1.0
  O  O17  1  0.296  0.552  0.927  1.0
  O  O18  1  0.003  0.845  0.071  1.0
  O  O19  1  0.997  0.155  0.571  1.0
  O  O20  1  0.363  0.363  0.187  1.0
  O  O21  1  0.637  0.637  0.687  1.0
  O  O22  1  0.845  0.003  0.071  1.0
  O  O23  1  0.155  0.997  0.571  1.0
[/CIF]
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The material structure described by Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. Ti(1) 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 corners with five equivalent Ti(1)O6 octahedra and corners with four equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-85°. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1) and three equivalent Zn(2) atoms to form OTiZn3 tetrahedra that share  a cornercorner with one O(4)Ti2Zn2 tetrahedra and corners with six equivalent O(1)TiZn3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Zn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Zn(1), and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(4)Ti2Zn2 tetrahedra and corners with two equivalent O(1)TiZn3 tetrahedra. is represented by the CIF card [CIF]
data_Ti2Zn3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.547
_cell_length_b   9.547
_cell_length_c   5.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.054
_symmetry_Int_Tables_number   1
_cell_volume   253.182
_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  0.150  0.357  0.248  1.0
  Ti  Ti1  1  0.850  0.643  0.748  1.0
  Ti  Ti2  1  0.643  0.850  0.748  1.0
  Ti  Ti3  1  0.357  0.150  0.248  1.0
  Zn  Zn4  1  0.743  0.743  0.282  1.0
  Zn  Zn5  1  0.257  0.257  0.782  1.0
  Zn  Zn6  1  0.976  0.581  0.201  1.0
  Zn  Zn7  1  0.024  0.419  0.701  1.0
  Zn  Zn8  1  0.581  0.976  0.201  1.0
  Zn  Zn9  1  0.419  0.024  0.701  1.0
  O  O10  1  0.351  0.941  0.309  1.0
  O  O11  1  0.649  0.059  0.809  1.0
  O  O12  1  0.059  0.649  0.809  1.0
  O  O13  1  0.941  0.351  0.309  1.0
  O  O14  1  0.552  0.296  0.927  1.0
  O  O15  1  0.448  0.704  0.427  1.0
  O  O16  1  0.704  0.448  0.427  1.0
  O  O17  1  0.296  0.552  0.927  1.0
  O  O18  1  0.003  0.845  0.071  1.0
  O  O19  1  0.997  0.155  0.571  1.0
  O  O20  1  0.363  0.363  0.187  1.0
  O  O21  1  0.637  0.637  0.687  1.0
  O  O22  1  0.845  0.003  0.071  1.0
  O  O23  1  0.155  0.997  0.571  1.0
[/CIF]
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