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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. 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 31-57°. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. 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 31-58°. 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(16), 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 in a 3-coordinate geometry to one O(3), one O(5), and one O(8) atom. 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 non-coplanar 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 3-coordinate 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 3-coordinate 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(1) atom.
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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-58°. The Ni(1)-O(10) bond length is 2.00 Å. The Ni(1)-O(2) bond length is 2.11 Å. The Ni(1)-O(5) bond length is 2.06 Å. The Ni(1)-O(9) bond length is 2.05 Å. There is one shorter (2.05 Å) and one longer (2.10 Å) Ni(1)-O(13) bond length. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. The Ni(2)-O(11) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 2.11 Å. The Ni(2)-O(6) bond length is 2.07 Å. The Ni(2)-O(8) bond length is 2.07 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Ni(2)-O(14) bond length. 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 31-57°. The Ni(3)-O(1) bond length is 2.10 Å. The Ni(3)-O(12) bond length is 2.00 Å. The Ni(3)-O(4) bond length is 2.05 Å. The Ni(3)-O(7) bond length is 2.09 Å. There is one shorter (2.05 Å) and one longer (2.09 Å) Ni(3)-O(15) bond length. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. The Ni(4)-O(1) bond length is 2.10 Å. The Ni(4)-O(11) bond length is 2.01 Å. The Ni(4)-O(6) bond length is 2.09 Å. The Ni(4)-O(8) bond length is 2.06 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Ni(4)-O(14) bond length. 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 a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-57°. The Ni(5)-O(10) bond length is 2.00 Å. The Ni(5)-O(3) bond length is 2.11 Å. The Ni(5)-O(5) bond length is 2.08 Å. The Ni(5)-O(9) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.10 Å) Ni(5)-O(13) bond length. 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 31-58°. The Ni(6)-O(12) bond length is 2.00 Å. The Ni(6)-O(2) bond length is 2.10 Å. The Ni(6)-O(4) bond length is 2.06 Å. The Ni(6)-O(7) bond length is 2.07 Å. There is one shorter (2.06 Å) and one longer (2.11 Å) Ni(6)-O(15) bond length. 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(16), one O(6), and one O(7) atom. The Te(1)-O(1) bond length is 1.91 Å. The Te(1)-O(16) bond length is 2.75 Å. The Te(1)-O(6) bond length is 1.92 Å. The Te(1)-O(7) bond length is 1.92 Å. 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. The Te(2)-O(2) bond length is 1.92 Å. The Te(2)-O(4) bond length is 1.92 Å. The Te(2)-O(9) bond length is 1.92 Å. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one O(3), one O(5), and one O(8) atom. The Te(3)-O(3) bond length is 1.91 Å. The Te(3)-O(5) bond length is 1.92 Å. The Te(3)-O(8) bond length is 1.93 Å. 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. The Te(4)-O(10) bond length is 1.91 Å. The Te(4)-O(11) bond length is 1.91 Å. The Te(4)-O(12) bond length is 1.91 Å. 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 non-coplanar 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 3-coordinate 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 3-coordinate 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(1) atom.