The crystal structure described by Ti2Ni3Te3O16 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 in a 6-coordinate geometry to one O(2), one O(8), 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 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 edges with four equivalent Te(1)O6 octahedra. 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 edges with two equivalent Ni(2)O6 octahedra and edges with two equivalent Te(2)O6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(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 TeO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with two equivalent Te(1)O6 octahedra. In the second Te site, Te(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TeO6 octahedra that share edges with four equivalent Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(2), and one Te(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Te(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(2) and one Te(2) atom. In the sixth O site, O(6) is bonded in a 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 trigonal planar geometry to one Ti(2) and two equivalent Te(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ni(2) atoms. 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 two equivalent Ni(2) and one Te(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ni(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 Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Ni3Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   6.092
_cell_length_c   9.310
_cell_angle_alpha   88.812
_cell_angle_beta   88.812
_cell_angle_gamma   59.799
_symmetry_Int_Tables_number   1
_cell_volume   298.519
_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  0.677  0.677  0.487  1.0
  Ti  Ti1  1  0.362  0.362  0.040  1.0
  Ni  Ni2  1  0.827  0.827  0.790  1.0
  Ni  Ni3  1  0.167  0.669  0.295  1.0
  Ni  Ni4  1  0.669  0.167  0.295  1.0
  Te  Te5  1  0.329  0.827  0.785  1.0
  Te  Te6  1  0.827  0.329  0.785  1.0
  Te  Te7  1  0.170  0.170  0.286  1.0
  O  O8  1  0.347  0.844  0.401  1.0
  O  O9  1  0.510  0.510  0.664  1.0
  O  O10  1  0.651  0.651  0.903  1.0
  O  O11  1  0.000  0.000  0.676  1.0
  O  O12  1  0.012  0.012  0.193  1.0
  O  O13  1  0.844  0.347  0.401  1.0
  O  O14  1  0.504  0.948  0.665  1.0
  O  O15  1  0.948  0.504  0.665  1.0
  O  O16  1  0.155  0.155  0.892  1.0
  O  O17  1  0.828  0.828  0.409  1.0
  O  O18  1  0.050  0.468  0.153  1.0
  O  O19  1  0.468  0.050  0.153  1.0
  O  O20  1  0.322  0.322  0.397  1.0
  O  O21  1  0.175  0.670  0.896  1.0
  O  O22  1  0.487  0.487  0.157  1.0
  O  O23  1  0.670  0.175  0.896  1.0
[/CIF]
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The crystal structure described by Ti2Ni3Te3O16 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 in a 6-coordinate geometry to one O(2), one O(8), 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 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 edges with four equivalent Te(1)O6 octahedra. 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 edges with two equivalent Ni(2)O6 octahedra and edges with two equivalent Te(2)O6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(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 TeO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with two equivalent Te(1)O6 octahedra. In the second Te site, Te(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TeO6 octahedra that share edges with four equivalent Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ni(2), and one Te(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Te(1) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ni(2) and one Te(2) atom. In the sixth O site, O(6) is bonded in a 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 trigonal planar geometry to one Ti(2) and two equivalent Te(1) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ni(2) atoms. 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 two equivalent Ni(2) and one Te(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ni(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 Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Ni3Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   6.092
_cell_length_c   9.310
_cell_angle_alpha   88.812
_cell_angle_beta   88.812
_cell_angle_gamma   59.799
_symmetry_Int_Tables_number   1
_cell_volume   298.519
_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  0.677  0.677  0.487  1.0
  Ti  Ti1  1  0.362  0.362  0.040  1.0
  Ni  Ni2  1  0.827  0.827  0.790  1.0
  Ni  Ni3  1  0.167  0.669  0.295  1.0
  Ni  Ni4  1  0.669  0.167  0.295  1.0
  Te  Te5  1  0.329  0.827  0.785  1.0
  Te  Te6  1  0.827  0.329  0.785  1.0
  Te  Te7  1  0.170  0.170  0.286  1.0
  O  O8  1  0.347  0.844  0.401  1.0
  O  O9  1  0.510  0.510  0.664  1.0
  O  O10  1  0.651  0.651  0.903  1.0
  O  O11  1  0.000  0.000  0.676  1.0
  O  O12  1  0.012  0.012  0.193  1.0
  O  O13  1  0.844  0.347  0.401  1.0
  O  O14  1  0.504  0.948  0.665  1.0
  O  O15  1  0.948  0.504  0.665  1.0
  O  O16  1  0.155  0.155  0.892  1.0
  O  O17  1  0.828  0.828  0.409  1.0
  O  O18  1  0.050  0.468  0.153  1.0
  O  O19  1  0.468  0.050  0.153  1.0
  O  O20  1  0.322  0.322  0.397  1.0
  O  O21  1  0.175  0.670  0.896  1.0
  O  O22  1  0.487  0.487  0.157  1.0
  O  O23  1  0.670  0.175  0.896  1.0
[/CIF]
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