The material described by TiPO4 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.813
_cell_length_b   4.813
_cell_length_c   6.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.415
_symmetry_Int_Tables_number   1
_cell_volume   140.074
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.654  0.346  0.250  1.0
  P  P3  1  0.346  0.654  0.750  1.0
  O  O4  1  0.238  0.762  0.558  1.0
  O  O5  1  0.762  0.238  0.058  1.0
  O  O6  1  0.762  0.238  0.442  1.0
  O  O7  1  0.238  0.762  0.942  1.0
  O  O8  1  0.701  0.788  0.750  1.0
  O  O9  1  0.299  0.212  0.250  1.0
  O  O10  1  0.788  0.701  0.250  1.0
  O  O11  1  0.212  0.299  0.750  1.0
[/CIF]
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The material described by TiPO4 crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.813
_cell_length_b   4.813
_cell_length_c   6.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.415
_symmetry_Int_Tables_number   1
_cell_volume   140.074
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.654  0.346  0.250  1.0
  P  P3  1  0.346  0.654  0.750  1.0
  O  O4  1  0.238  0.762  0.558  1.0
  O  O5  1  0.762  0.238  0.058  1.0
  O  O6  1  0.762  0.238  0.442  1.0
  O  O7  1  0.238  0.762  0.942  1.0
  O  O8  1  0.701  0.788  0.750  1.0
  O  O9  1  0.299  0.212  0.250  1.0
  O  O10  1  0.788  0.701  0.250  1.0
  O  O11  1  0.212  0.299  0.750  1.0
[/CIF]
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