The crystal structure described by Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form TiO12 cuboctahedra that share corners with four equivalent Ti(2)O12 cuboctahedra, faces with four equivalent Ti(2)O12 cuboctahedra, and faces with eight equivalent Si(1)O5 square pyramids. Si(1) is bonded to one O(2) and four equivalent O(1) atoms to form SiO5 square pyramids that share corners with five equivalent Si(1)O5 square pyramids and faces with four equivalent Ti(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing OTi4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ti(2) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Ti2Si2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.787
_cell_length_b   3.787
_cell_length_c   5.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.295
_cell_formula_units_Z   1
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  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Si  Si2  1  0.500  0.500  0.209  1.0
  Si  Si3  1  0.500  0.500  0.791  1.0
  O  O4  1  0.500  0.000  0.228  1.0
  O  O5  1  0.500  0.000  0.772  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.228  1.0
  O  O8  1  0.000  0.500  0.772  1.0
[/CIF]
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The crystal structure described by Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form TiO12 cuboctahedra that share corners with four equivalent Ti(2)O12 cuboctahedra, faces with four equivalent Ti(2)O12 cuboctahedra, and faces with eight equivalent Si(1)O5 square pyramids. Si(1) is bonded to one O(2) and four equivalent O(1) atoms to form SiO5 square pyramids that share corners with five equivalent Si(1)O5 square pyramids and faces with four equivalent Ti(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing OTi4Si2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ti(2) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Ti2Si2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.787
_cell_length_b   3.787
_cell_length_c   5.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.295
_cell_formula_units_Z   1
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  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Si  Si2  1  0.500  0.500  0.209  1.0
  Si  Si3  1  0.500  0.500  0.791  1.0
  O  O4  1  0.500  0.000  0.228  1.0
  O  O5  1  0.500  0.000  0.772  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.228  1.0
  O  O8  1  0.000  0.500  0.772  1.0
[/CIF]
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