The material described by Ti3Ni3(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 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 Ni site, Ni(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 NiO6 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. 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 Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. 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 Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ni(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 Ni(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 T-shaped geometry to two equivalent Ti(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Ni(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ni(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ni(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped 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 Ni(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 Ni(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 Ni(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Ni(2) and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Ni3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   5.976
_cell_length_c   9.234
_cell_angle_alpha   88.866
_cell_angle_beta   88.866
_cell_angle_gamma   59.261
_symmetry_Int_Tables_number   1
_cell_volume   283.378
_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  0.338  0.835  0.791  1.0
  Ti  Ti1  1  0.835  0.338  0.791  1.0
  Ti  Ti2  1  0.158  0.158  0.283  1.0
  Ni  Ni3  1  0.828  0.828  0.794  1.0
  Ni  Ni4  1  0.165  0.658  0.292  1.0
  Ni  Ni5  1  0.658  0.165  0.292  1.0
  Te  Te6  1  0.673  0.673  0.512  1.0
  Te  Te7  1  0.338  0.338  0.017  1.0
  O  O8  1  0.356  0.837  0.399  1.0
  O  O9  1  0.526  0.526  0.654  1.0
  O  O10  1  0.650  0.650  0.899  1.0
  O  O11  1  0.006  0.006  0.704  1.0
  O  O12  1  0.994  0.994  0.199  1.0
  O  O13  1  0.837  0.356  0.399  1.0
  O  O14  1  0.511  0.958  0.652  1.0
  O  O15  1  0.958  0.511  0.652  1.0
  O  O16  1  0.182  0.182  0.894  1.0
  O  O17  1  0.837  0.837  0.408  1.0
  O  O18  1  0.039  0.467  0.151  1.0
  O  O19  1  0.467  0.039  0.151  1.0
  O  O20  1  0.334  0.334  0.386  1.0
  O  O21  1  0.181  0.653  0.902  1.0
  O  O22  1  0.477  0.477  0.161  1.0
  O  O23  1  0.653  0.181  0.902  1.0
[/CIF]
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The material described by Ti3Ni3(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 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 Ni site, Ni(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 NiO6 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. 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 Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. 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 Ni(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ni(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 Ni(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 T-shaped geometry to two equivalent Ti(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Ni(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ni(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ni(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped 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 Ni(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 Ni(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 Ni(2) atoms. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(1), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to two equivalent Ni(2) and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Ni3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.976
_cell_length_b   5.976
_cell_length_c   9.234
_cell_angle_alpha   88.866
_cell_angle_beta   88.866
_cell_angle_gamma   59.261
_symmetry_Int_Tables_number   1
_cell_volume   283.378
_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  0.338  0.835  0.791  1.0
  Ti  Ti1  1  0.835  0.338  0.791  1.0
  Ti  Ti2  1  0.158  0.158  0.283  1.0
  Ni  Ni3  1  0.828  0.828  0.794  1.0
  Ni  Ni4  1  0.165  0.658  0.292  1.0
  Ni  Ni5  1  0.658  0.165  0.292  1.0
  Te  Te6  1  0.673  0.673  0.512  1.0
  Te  Te7  1  0.338  0.338  0.017  1.0
  O  O8  1  0.356  0.837  0.399  1.0
  O  O9  1  0.526  0.526  0.654  1.0
  O  O10  1  0.650  0.650  0.899  1.0
  O  O11  1  0.006  0.006  0.704  1.0
  O  O12  1  0.994  0.994  0.199  1.0
  O  O13  1  0.837  0.356  0.399  1.0
  O  O14  1  0.511  0.958  0.652  1.0
  O  O15  1  0.958  0.511  0.652  1.0
  O  O16  1  0.182  0.182  0.894  1.0
  O  O17  1  0.837  0.837  0.408  1.0
  O  O18  1  0.039  0.467  0.151  1.0
  O  O19  1  0.467  0.039  0.151  1.0
  O  O20  1  0.334  0.334  0.386  1.0
  O  O21  1  0.181  0.653  0.902  1.0
  O  O22  1  0.477  0.477  0.161  1.0
  O  O23  1  0.653  0.181  0.902  1.0
[/CIF]
.