The compound described by Ti2ZnO5 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Zn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form corner-sharing OTi2Zn2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ti2ZnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.688
_cell_length_b   5.420
_cell_length_c   11.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.889
_symmetry_Int_Tables_number   1
_cell_volume   220.525
_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  0.207  0.413  0.600  1.0
  Ti  Ti1  1  0.793  0.587  0.400  1.0
  Ti  Ti2  1  0.793  0.587  0.100  1.0
  Ti  Ti3  1  0.207  0.413  0.900  1.0
  Zn  Zn4  1  0.909  0.818  0.750  1.0
  Zn  Zn5  1  0.091  0.182  0.250  1.0
  O  O6  1  0.701  0.401  0.250  1.0
  O  O7  1  0.299  0.599  0.750  1.0
  O  O8  1  0.242  0.484  0.073  1.0
  O  O9  1  0.758  0.516  0.927  1.0
  O  O10  1  0.758  0.516  0.573  1.0
  O  O11  1  0.242  0.484  0.427  1.0
  O  O12  1  0.043  0.086  0.631  1.0
  O  O13  1  0.957  0.914  0.369  1.0
  O  O14  1  0.043  0.086  0.869  1.0
  O  O15  1  0.957  0.914  0.131  1.0
[/CIF]
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The compound described by Ti2ZnO5 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Zn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra and corners with six equivalent Ti(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Zn(1) atoms to form corner-sharing OTi2Zn2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ti2ZnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.688
_cell_length_b   5.420
_cell_length_c   11.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.889
_symmetry_Int_Tables_number   1
_cell_volume   220.525
_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  0.207  0.413  0.600  1.0
  Ti  Ti1  1  0.793  0.587  0.400  1.0
  Ti  Ti2  1  0.793  0.587  0.100  1.0
  Ti  Ti3  1  0.207  0.413  0.900  1.0
  Zn  Zn4  1  0.909  0.818  0.750  1.0
  Zn  Zn5  1  0.091  0.182  0.250  1.0
  O  O6  1  0.701  0.401  0.250  1.0
  O  O7  1  0.299  0.599  0.750  1.0
  O  O8  1  0.242  0.484  0.073  1.0
  O  O9  1  0.758  0.516  0.927  1.0
  O  O10  1  0.758  0.516  0.573  1.0
  O  O11  1  0.242  0.484  0.427  1.0
  O  O12  1  0.043  0.086  0.631  1.0
  O  O13  1  0.957  0.914  0.369  1.0
  O  O14  1  0.043  0.086  0.869  1.0
  O  O15  1  0.957  0.914  0.131  1.0
[/CIF]
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