The compound described by Ti4Cu2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Cu(2) atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Cu(1)Ti9Cu3 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Cu(2) atoms. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Cu(1)Ti9Cu3 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-38°. is represented by the CIF file [CIF]
data_Ti4Cu2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.109
_cell_length_b   8.109
_cell_length_c   8.109
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   377.102
_cell_formula_units_Z   4
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  0.070  0.070  0.430  1.0
  Ti  Ti1  1  0.430  0.070  0.430  1.0
  Ti  Ti2  1  0.070  0.430  0.430  1.0
  Ti  Ti3  1  0.430  0.430  0.070  1.0
  Ti  Ti4  1  0.070  0.430  0.070  1.0
  Ti  Ti5  1  0.430  0.070  0.070  1.0
  Ti  Ti6  1  0.185  0.185  0.815  1.0
  Ti  Ti7  1  0.815  0.185  0.815  1.0
  Ti  Ti8  1  0.185  0.815  0.815  1.0
  Ti  Ti9  1  0.815  0.815  0.185  1.0
  Ti  Ti10  1  0.185  0.815  0.185  1.0
  Ti  Ti11  1  0.815  0.185  0.185  1.0
  Ti  Ti12  1  0.833  0.833  0.500  1.0
  Ti  Ti13  1  0.833  0.500  0.833  1.0
  Ti  Ti14  1  0.500  0.833  0.833  1.0
  Ti  Ti15  1  0.833  0.833  0.833  1.0
  Cu  Cu16  1  0.621  0.621  0.137  1.0
  Cu  Cu17  1  0.621  0.137  0.621  1.0
  Cu  Cu18  1  0.137  0.621  0.621  1.0
  Cu  Cu19  1  0.621  0.621  0.621  1.0
  Cu  Cu20  1  0.415  0.415  0.754  1.0
  Cu  Cu21  1  0.415  0.754  0.415  1.0
  Cu  Cu22  1  0.754  0.415  0.415  1.0
  Cu  Cu23  1  0.415  0.415  0.415  1.0
  O  O24  1  0.125  0.125  0.626  1.0
  O  O25  1  0.125  0.626  0.125  1.0
  O  O26  1  0.626  0.125  0.125  1.0
  O  O27  1  0.125  0.125  0.125  1.0
[/CIF]
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The compound described by Ti4Cu2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Cu(2) atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Cu(1)Ti9Cu3 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Cu(2) atoms. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Cu(1)Ti9Cu3 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-38°. is represented by the CIF file [CIF]
data_Ti4Cu2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.109
_cell_length_b   8.109
_cell_length_c   8.109
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   377.102
_cell_formula_units_Z   4
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  0.070  0.070  0.430  1.0
  Ti  Ti1  1  0.430  0.070  0.430  1.0
  Ti  Ti2  1  0.070  0.430  0.430  1.0
  Ti  Ti3  1  0.430  0.430  0.070  1.0
  Ti  Ti4  1  0.070  0.430  0.070  1.0
  Ti  Ti5  1  0.430  0.070  0.070  1.0
  Ti  Ti6  1  0.185  0.185  0.815  1.0
  Ti  Ti7  1  0.815  0.185  0.815  1.0
  Ti  Ti8  1  0.185  0.815  0.815  1.0
  Ti  Ti9  1  0.815  0.815  0.185  1.0
  Ti  Ti10  1  0.185  0.815  0.185  1.0
  Ti  Ti11  1  0.815  0.185  0.185  1.0
  Ti  Ti12  1  0.833  0.833  0.500  1.0
  Ti  Ti13  1  0.833  0.500  0.833  1.0
  Ti  Ti14  1  0.500  0.833  0.833  1.0
  Ti  Ti15  1  0.833  0.833  0.833  1.0
  Cu  Cu16  1  0.621  0.621  0.137  1.0
  Cu  Cu17  1  0.621  0.137  0.621  1.0
  Cu  Cu18  1  0.137  0.621  0.621  1.0
  Cu  Cu19  1  0.621  0.621  0.621  1.0
  Cu  Cu20  1  0.415  0.415  0.754  1.0
  Cu  Cu21  1  0.415  0.754  0.415  1.0
  Cu  Cu22  1  0.754  0.415  0.415  1.0
  Cu  Cu23  1  0.415  0.415  0.415  1.0
  O  O24  1  0.125  0.125  0.626  1.0
  O  O25  1  0.125  0.626  0.125  1.0
  O  O26  1  0.626  0.125  0.125  1.0
  O  O27  1  0.125  0.125  0.125  1.0
[/CIF]
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