The material described by Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Te(3)O4 tetrahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the second Ni site, Ni(2) is bonded to one O(11), one O(3), one O(6), one O(8), and two equivalent O(14) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Te(3)O4 tetrahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(4), one O(7), and two equivalent O(15) atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(6), one O(8), and two equivalent O(14) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one Te(3)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(3), one O(5), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Te(3)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. In the sixth Ni site, Ni(6) is bonded to one O(12), one O(2), one O(4), one O(7), and two equivalent O(15) atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one O(7) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. In the third Te site, Te(3) is bonded to one O(16), one O(3), one O(5), and one O(8) atom to form TeO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-67°. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one O(10), one O(11), and one O(12) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ni(3), one Ni(4), and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Ni(6), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(2), one Ni(5), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(6), and one Te(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(5), and one Te(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(6), and one Te(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(4), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(5), and one Te(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Ni(5), and one Te(4) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Ni(2), one Ni(4), and one Te(4) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Ni(3), one Ni(6), and one Te(4) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(5) atoms. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(2) and two equivalent Ni(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(3) and two equivalent Ni(6) atoms. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Te(3) atom. is represented by the CIF file [CIF]
data_Ni3(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.969
_cell_length_b   12.981
_cell_length_c   13.015
_cell_angle_alpha   120.272
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   725.023
_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
  Ni  Ni0  1  0.529  0.431  0.358  1.0
  Ni  Ni1  1  0.529  0.931  0.568  1.0
  Ni  Ni2  1  0.536  0.640  0.071  1.0
  Ni  Ni3  1  0.530  0.926  0.358  1.0
  Ni  Ni4  1  0.527  0.637  0.568  1.0
  Ni  Ni5  1  0.537  0.431  0.071  1.0
  Ni  Ni6  1  0.029  0.569  0.642  1.0
  Ni  Ni7  1  0.029  0.069  0.432  1.0
  Ni  Ni8  1  0.036  0.360  0.929  1.0
  Ni  Ni9  1  0.030  0.074  0.642  1.0
  Ni  Ni10  1  0.027  0.363  0.432  1.0
  Ni  Ni11  1  0.037  0.569  0.929  1.0
  Te  Te12  1  0.473  0.139  0.861  1.0
  Te  Te13  1  0.472  0.723  0.863  1.0
  Te  Te14  1  0.469  0.141  0.284  1.0
  Te  Te15  1  0.973  0.861  0.139  1.0
  Te  Te16  1  0.972  0.277  0.137  1.0
  Te  Te17  1  0.969  0.859  0.716  1.0
  Te  Te18  1  0.639  0.666  0.333  1.0
  Te  Te19  1  0.139  0.334  0.667  1.0
  O  O20  1  0.234  0.205  0.795  1.0
  O  O21  1  0.233  0.590  0.795  1.0
  O  O22  1  0.208  0.203  0.405  1.0
  O  O23  1  0.734  0.795  0.205  1.0
  O  O24  1  0.733  0.410  0.205  1.0
  O  O25  1  0.708  0.797  0.595  1.0
  O  O26  1  0.212  0.323  0.053  1.0
  O  O27  1  0.202  0.732  0.682  1.0
  O  O28  1  0.205  0.948  0.274  1.0
  O  O29  1  0.212  0.729  0.053  1.0
  O  O30  1  0.204  0.950  0.679  1.0
  O  O31  1  0.203  0.324  0.273  1.0
  O  O32  1  0.712  0.677  0.947  1.0
  O  O33  1  0.702  0.268  0.318  1.0
  O  O34  1  0.705  0.052  0.726  1.0
  O  O35  1  0.712  0.271  0.947  1.0
  O  O36  1  0.704  0.050  0.321  1.0
  O  O37  1  0.703  0.676  0.727  1.0
  O  O38  1  0.918  0.402  0.597  1.0
  O  O39  1  0.919  0.195  0.597  1.0
  O  O40  1  0.921  0.403  0.806  1.0
  O  O41  1  0.418  0.598  0.403  1.0
  O  O42  1  0.419  0.805  0.403  1.0
  O  O43  1  0.421  0.597  0.194  1.0
  O  O44  1  0.333  0.479  0.520  1.0
  O  O45  1  0.336  0.042  0.521  1.0
  O  O46  1  0.340  0.479  0.958  1.0
  O  O47  1  0.833  0.521  0.480  1.0
  O  O48  1  0.836  0.958  0.479  1.0
  O  O49  1  0.840  0.521  0.042  1.0
  O  O50  1  0.384  0.059  0.126  1.0
  O  O51  1  0.884  0.941  0.874  1.0
[/CIF]
.
The material described by Ni3(TeO4)2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(2), one O(5), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one Te(3)O4 tetrahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the second Ni site, Ni(2) is bonded to one O(11), one O(3), one O(6), one O(8), and two equivalent O(14) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Te(3)O4 tetrahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(4), one O(7), and two equivalent O(15) atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(11), one O(6), one O(8), and two equivalent O(14) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  a cornercorner with one Te(3)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(3), one O(5), one O(9), and two equivalent O(13) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with two equivalent Te(3)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. In the sixth Ni site, Ni(6) is bonded to one O(12), one O(2), one O(4), one O(7), and two equivalent O(15) atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one O(7) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. In the third Te site, Te(3) is bonded to one O(16), one O(3), one O(5), and one O(8) atom to form TeO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-67°. In the fourth Te site, Te(4) is bonded in a distorted T-shaped geometry to one O(10), one O(11), and one O(12) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ni(3), one Ni(4), and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Ni(6), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ni(2), one Ni(5), and one Te(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(6), and one Te(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(5), and one Te(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(6), and one Te(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(4), and one Te(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(5), and one Te(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Ni(1), one Ni(5), and one Te(4) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one Ni(2), one Ni(4), and one Te(4) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Ni(3), one Ni(6), and one Te(4) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(5) atoms. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(2) and two equivalent Ni(4) atoms. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni(3) and two equivalent Ni(6) atoms. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Te(3) atom. is represented by the CIF file [CIF]
data_Ni3(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.969
_cell_length_b   12.981
_cell_length_c   13.015
_cell_angle_alpha   120.272
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   725.023
_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
  Ni  Ni0  1  0.529  0.431  0.358  1.0
  Ni  Ni1  1  0.529  0.931  0.568  1.0
  Ni  Ni2  1  0.536  0.640  0.071  1.0
  Ni  Ni3  1  0.530  0.926  0.358  1.0
  Ni  Ni4  1  0.527  0.637  0.568  1.0
  Ni  Ni5  1  0.537  0.431  0.071  1.0
  Ni  Ni6  1  0.029  0.569  0.642  1.0
  Ni  Ni7  1  0.029  0.069  0.432  1.0
  Ni  Ni8  1  0.036  0.360  0.929  1.0
  Ni  Ni9  1  0.030  0.074  0.642  1.0
  Ni  Ni10  1  0.027  0.363  0.432  1.0
  Ni  Ni11  1  0.037  0.569  0.929  1.0
  Te  Te12  1  0.473  0.139  0.861  1.0
  Te  Te13  1  0.472  0.723  0.863  1.0
  Te  Te14  1  0.469  0.141  0.284  1.0
  Te  Te15  1  0.973  0.861  0.139  1.0
  Te  Te16  1  0.972  0.277  0.137  1.0
  Te  Te17  1  0.969  0.859  0.716  1.0
  Te  Te18  1  0.639  0.666  0.333  1.0
  Te  Te19  1  0.139  0.334  0.667  1.0
  O  O20  1  0.234  0.205  0.795  1.0
  O  O21  1  0.233  0.590  0.795  1.0
  O  O22  1  0.208  0.203  0.405  1.0
  O  O23  1  0.734  0.795  0.205  1.0
  O  O24  1  0.733  0.410  0.205  1.0
  O  O25  1  0.708  0.797  0.595  1.0
  O  O26  1  0.212  0.323  0.053  1.0
  O  O27  1  0.202  0.732  0.682  1.0
  O  O28  1  0.205  0.948  0.274  1.0
  O  O29  1  0.212  0.729  0.053  1.0
  O  O30  1  0.204  0.950  0.679  1.0
  O  O31  1  0.203  0.324  0.273  1.0
  O  O32  1  0.712  0.677  0.947  1.0
  O  O33  1  0.702  0.268  0.318  1.0
  O  O34  1  0.705  0.052  0.726  1.0
  O  O35  1  0.712  0.271  0.947  1.0
  O  O36  1  0.704  0.050  0.321  1.0
  O  O37  1  0.703  0.676  0.727  1.0
  O  O38  1  0.918  0.402  0.597  1.0
  O  O39  1  0.919  0.195  0.597  1.0
  O  O40  1  0.921  0.403  0.806  1.0
  O  O41  1  0.418  0.598  0.403  1.0
  O  O42  1  0.419  0.805  0.403  1.0
  O  O43  1  0.421  0.597  0.194  1.0
  O  O44  1  0.333  0.479  0.520  1.0
  O  O45  1  0.336  0.042  0.521  1.0
  O  O46  1  0.340  0.479  0.958  1.0
  O  O47  1  0.833  0.521  0.480  1.0
  O  O48  1  0.836  0.958  0.479  1.0
  O  O49  1  0.840  0.521  0.042  1.0
  O  O50  1  0.384  0.059  0.126  1.0
  O  O51  1  0.884  0.941  0.874  1.0
[/CIF]
.