The material described by Ti2Cu3Te3O16 crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form distorted CuO6 octahedra that share edges with four equivalent Te(2)O6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms. In the second Te site, Te(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form TeO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra and edges with two equivalent Te(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Cu(2), and one Te(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Te(2) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Cu(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a distorted water-like geometry to two equivalent Te(2) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Te(2) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(2), one Cu(1), and one Te(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Te(2) atoms. is represented by the CIF card [CIF]
data_Ti2Cu3Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.286
_cell_length_c   9.278
_cell_angle_alpha   86.857
_cell_angle_beta   86.857
_cell_angle_gamma   56.628
_symmetry_Int_Tables_number   1
_cell_volume   305.541
_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  0.645  0.645  0.464  1.0
  Ti  Ti1  1  0.312  0.312  0.010  1.0
  Cu  Cu2  1  0.829  0.331  0.198  1.0
  Cu  Cu3  1  0.331  0.829  0.198  1.0
  Cu  Cu4  1  0.177  0.177  0.713  1.0
  Te  Te5  1  0.827  0.827  0.218  1.0
  Te  Te6  1  0.674  0.177  0.714  1.0
  Te  Te7  1  0.177  0.674  0.714  1.0
  O  O8  1  0.836  0.332  0.612  1.0
  O  O9  1  0.530  0.530  0.337  1.0
  O  O10  1  0.677  0.677  0.112  1.0
  O  O11  1  0.987  0.987  0.294  1.0
  O  O12  1  0.984  0.984  0.833  1.0
  O  O13  1  0.332  0.836  0.612  1.0
  O  O14  1  0.961  0.545  0.363  1.0
  O  O15  1  0.545  0.961  0.363  1.0
  O  O16  1  0.163  0.163  0.089  1.0
  O  O17  1  0.859  0.859  0.602  1.0
  O  O18  1  0.490  0.057  0.826  1.0
  O  O19  1  0.057  0.490  0.826  1.0
  O  O20  1  0.375  0.375  0.588  1.0
  O  O21  1  0.634  0.141  0.095  1.0
  O  O22  1  0.482  0.482  0.841  1.0
  O  O23  1  0.141  0.634  0.095  1.0
[/CIF]
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The material described by Ti2Cu3Te3O16 crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Cu site, Cu(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form distorted CuO6 octahedra that share edges with four equivalent Te(2)O6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms. In the second Te site, Te(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form TeO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra and edges with two equivalent Te(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Cu(2), and one Te(2) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Te(2) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Cu(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the eighth O site, O(8) is bonded in a distorted water-like geometry to two equivalent Te(2) atoms. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Te(2) atoms. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(2), one Cu(1), and one Te(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Te(2) atoms. is represented by the CIF card [CIF]
data_Ti2Cu3Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.286
_cell_length_c   9.278
_cell_angle_alpha   86.857
_cell_angle_beta   86.857
_cell_angle_gamma   56.628
_symmetry_Int_Tables_number   1
_cell_volume   305.541
_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  0.645  0.645  0.464  1.0
  Ti  Ti1  1  0.312  0.312  0.010  1.0
  Cu  Cu2  1  0.829  0.331  0.198  1.0
  Cu  Cu3  1  0.331  0.829  0.198  1.0
  Cu  Cu4  1  0.177  0.177  0.713  1.0
  Te  Te5  1  0.827  0.827  0.218  1.0
  Te  Te6  1  0.674  0.177  0.714  1.0
  Te  Te7  1  0.177  0.674  0.714  1.0
  O  O8  1  0.836  0.332  0.612  1.0
  O  O9  1  0.530  0.530  0.337  1.0
  O  O10  1  0.677  0.677  0.112  1.0
  O  O11  1  0.987  0.987  0.294  1.0
  O  O12  1  0.984  0.984  0.833  1.0
  O  O13  1  0.332  0.836  0.612  1.0
  O  O14  1  0.961  0.545  0.363  1.0
  O  O15  1  0.545  0.961  0.363  1.0
  O  O16  1  0.163  0.163  0.089  1.0
  O  O17  1  0.859  0.859  0.602  1.0
  O  O18  1  0.490  0.057  0.826  1.0
  O  O19  1  0.057  0.490  0.826  1.0
  O  O20  1  0.375  0.375  0.588  1.0
  O  O21  1  0.634  0.141  0.095  1.0
  O  O22  1  0.482  0.482  0.841  1.0
  O  O23  1  0.141  0.634  0.095  1.0
[/CIF]
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