The crystal structure described by Ti2Zn(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(5) atoms. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-63°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ti2Zn(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.145
_cell_length_b   9.176
_cell_length_c   6.665
_cell_angle_alpha   77.869
_cell_angle_beta   62.167
_cell_angle_gamma   39.964
_symmetry_Int_Tables_number   1
_cell_volume   340.253
_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  0.888  0.382  0.374  1.0
  Ti  Ti1  1  0.355  0.374  0.382  1.0
  Ti  Ti2  1  0.868  0.362  0.895  1.0
  Ti  Ti3  1  0.876  0.895  0.362  1.0
  Zn  Zn4  1  0.516  0.984  0.984  1.0
  Zn  Zn5  1  0.266  0.734  0.734  1.0
  P  P6  1  0.030  0.551  0.964  1.0
  P  P7  1  0.699  0.220  0.795  1.0
  P  P8  1  0.455  0.964  0.551  1.0
  P  P9  1  0.286  0.795  0.220  1.0
  O  O10  1  0.594  0.723  0.440  1.0
  O  O11  1  0.657  0.181  0.337  1.0
  O  O12  1  0.302  0.668  0.422  1.0
  O  O13  1  0.810  0.007  0.656  1.0
  O  O14  1  0.216  0.089  0.757  1.0
  O  O15  1  0.429  0.098  0.352  1.0
  O  O16  1  0.069  0.593  0.425  1.0
  O  O17  1  0.825  0.337  0.181  1.0
  O  O18  1  0.913  0.425  0.593  1.0
  O  O19  1  0.161  0.034  0.313  1.0
  O  O20  1  0.243  0.440  0.723  1.0
  O  O21  1  0.493  0.313  0.034  1.0
  O  O22  1  0.937  0.757  0.089  1.0
  O  O23  1  0.152  0.821  0.129  1.0
  O  O24  1  0.121  0.352  0.098  1.0
  O  O25  1  0.898  0.129  0.821  1.0
  O  O26  1  0.828  0.643  0.948  1.0
  O  O27  1  0.607  0.422  0.668  1.0
  O  O28  1  0.527  0.656  0.007  1.0
  O  O29  1  0.582  0.948  0.643  1.0
[/CIF]
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The crystal structure described by Ti2Zn(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Zn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(5) atoms. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-63°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Ti2Zn(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.145
_cell_length_b   9.176
_cell_length_c   6.665
_cell_angle_alpha   77.869
_cell_angle_beta   62.167
_cell_angle_gamma   39.964
_symmetry_Int_Tables_number   1
_cell_volume   340.253
_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  0.888  0.382  0.374  1.0
  Ti  Ti1  1  0.355  0.374  0.382  1.0
  Ti  Ti2  1  0.868  0.362  0.895  1.0
  Ti  Ti3  1  0.876  0.895  0.362  1.0
  Zn  Zn4  1  0.516  0.984  0.984  1.0
  Zn  Zn5  1  0.266  0.734  0.734  1.0
  P  P6  1  0.030  0.551  0.964  1.0
  P  P7  1  0.699  0.220  0.795  1.0
  P  P8  1  0.455  0.964  0.551  1.0
  P  P9  1  0.286  0.795  0.220  1.0
  O  O10  1  0.594  0.723  0.440  1.0
  O  O11  1  0.657  0.181  0.337  1.0
  O  O12  1  0.302  0.668  0.422  1.0
  O  O13  1  0.810  0.007  0.656  1.0
  O  O14  1  0.216  0.089  0.757  1.0
  O  O15  1  0.429  0.098  0.352  1.0
  O  O16  1  0.069  0.593  0.425  1.0
  O  O17  1  0.825  0.337  0.181  1.0
  O  O18  1  0.913  0.425  0.593  1.0
  O  O19  1  0.161  0.034  0.313  1.0
  O  O20  1  0.243  0.440  0.723  1.0
  O  O21  1  0.493  0.313  0.034  1.0
  O  O22  1  0.937  0.757  0.089  1.0
  O  O23  1  0.152  0.821  0.129  1.0
  O  O24  1  0.121  0.352  0.098  1.0
  O  O25  1  0.898  0.129  0.821  1.0
  O  O26  1  0.828  0.643  0.948  1.0
  O  O27  1  0.607  0.422  0.668  1.0
  O  O28  1  0.527  0.656  0.007  1.0
  O  O29  1  0.582  0.948  0.643  1.0
[/CIF]
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