The crystal structure described by Ti3Cu3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Te(1)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 47-48°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Te site, Te(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Cu(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar 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 two equivalent Ti(1) and one Te(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Cu(2) and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Cu(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Cu(2) and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   5.974
_cell_length_c   9.302
_cell_angle_alpha   88.708
_cell_angle_beta   88.708
_cell_angle_gamma   60.366
_symmetry_Int_Tables_number   1
_cell_volume   288.466
_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  0.164  0.662  0.211  1.0
  Ti  Ti1  1  0.662  0.164  0.211  1.0
  Ti  Ti2  1  0.839  0.839  0.707  1.0
  Cu  Cu3  1  0.170  0.170  0.204  1.0
  Cu  Cu4  1  0.341  0.833  0.710  1.0
  Cu  Cu5  1  0.833  0.341  0.710  1.0
  Te  Te6  1  0.330  0.330  0.489  1.0
  Te  Te7  1  0.662  0.662  0.983  1.0
  O  O8  1  0.170  0.648  0.600  1.0
  O  O9  1  0.478  0.478  0.344  1.0
  O  O10  1  0.341  0.341  0.106  1.0
  O  O11  1  0.998  0.998  0.295  1.0
  O  O12  1  0.998  0.998  0.801  1.0
  O  O13  1  0.648  0.170  0.600  1.0
  O  O14  1  0.045  0.493  0.351  1.0
  O  O15  1  0.493  0.045  0.351  1.0
  O  O16  1  0.820  0.820  0.104  1.0
  O  O17  1  0.168  0.168  0.596  1.0
  O  O18  1  0.529  0.959  0.848  1.0
  O  O19  1  0.959  0.529  0.848  1.0
  O  O20  1  0.671  0.671  0.609  1.0
  O  O21  1  0.350  0.812  0.098  1.0
  O  O22  1  0.520  0.520  0.843  1.0
  O  O23  1  0.812  0.350  0.098  1.0
[/CIF]
.
The crystal structure described by Ti3Cu3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Te(1)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 47-48°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent Te(2)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Cu site, Cu(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 CuO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Te site, Te(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Cu(2), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar 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 two equivalent Ti(1) and one Te(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Cu(2) and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2), one Cu(2), and one Te(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Cu(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Cu(2) and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   5.974
_cell_length_c   9.302
_cell_angle_alpha   88.708
_cell_angle_beta   88.708
_cell_angle_gamma   60.366
_symmetry_Int_Tables_number   1
_cell_volume   288.466
_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  0.164  0.662  0.211  1.0
  Ti  Ti1  1  0.662  0.164  0.211  1.0
  Ti  Ti2  1  0.839  0.839  0.707  1.0
  Cu  Cu3  1  0.170  0.170  0.204  1.0
  Cu  Cu4  1  0.341  0.833  0.710  1.0
  Cu  Cu5  1  0.833  0.341  0.710  1.0
  Te  Te6  1  0.330  0.330  0.489  1.0
  Te  Te7  1  0.662  0.662  0.983  1.0
  O  O8  1  0.170  0.648  0.600  1.0
  O  O9  1  0.478  0.478  0.344  1.0
  O  O10  1  0.341  0.341  0.106  1.0
  O  O11  1  0.998  0.998  0.295  1.0
  O  O12  1  0.998  0.998  0.801  1.0
  O  O13  1  0.648  0.170  0.600  1.0
  O  O14  1  0.045  0.493  0.351  1.0
  O  O15  1  0.493  0.045  0.351  1.0
  O  O16  1  0.820  0.820  0.104  1.0
  O  O17  1  0.168  0.168  0.596  1.0
  O  O18  1  0.529  0.959  0.848  1.0
  O  O19  1  0.959  0.529  0.848  1.0
  O  O20  1  0.671  0.671  0.609  1.0
  O  O21  1  0.350  0.812  0.098  1.0
  O  O22  1  0.520  0.520  0.843  1.0
  O  O23  1  0.812  0.350  0.098  1.0
[/CIF]
.