The material structure described by Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.808
_cell_length_b   3.808
_cell_length_c   9.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.001
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.254  1.0
  Ti  Ti2  1  0.000  0.500  0.746  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.209  1.0
  O  O5  1  0.000  0.000  0.699  1.0
  O  O6  1  0.500  0.000  0.459  1.0
  O  O7  1  0.000  0.500  0.958  1.0
  O  O8  1  0.000  0.500  0.541  1.0
  O  O9  1  0.500  0.000  0.042  1.0
  O  O10  1  0.000  0.000  0.301  1.0
  O  O11  1  0.500  0.500  0.791  1.0
[/CIF]
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The material structure described by Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.808
_cell_length_b   3.808
_cell_length_c   9.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.001
_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  0.500  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.254  1.0
  Ti  Ti2  1  0.000  0.500  0.746  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.209  1.0
  O  O5  1  0.000  0.000  0.699  1.0
  O  O6  1  0.500  0.000  0.459  1.0
  O  O7  1  0.000  0.500  0.958  1.0
  O  O8  1  0.000  0.500  0.541  1.0
  O  O9  1  0.500  0.000  0.042  1.0
  O  O10  1  0.000  0.000  0.301  1.0
  O  O11  1  0.500  0.500  0.791  1.0
[/CIF]
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