Nb2Ni5Te6 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 10-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), two equivalent Ni(4), one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom. In the second Nb site, Nb(2) is bonded in a 11-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), one Ni(5), two equivalent Ni(3), one Te(1), one Te(3), one Te(4), one Te(5), and one Te(6) atom. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(2), two equivalent Ni(5), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(2), one Ni(5), one Te(1), one Te(4), and two equivalent Te(2) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), one Ni(3), one Ni(4), one Te(3), one Te(6), and two equivalent Te(5) atoms. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to one Nb(2), two equivalent Nb(1), one Ni(3), one Ni(4), one Te(4), one Te(5), and two equivalent Te(6) atoms. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Nb(2), one Ni(2), two equivalent Ni(1), one Te(1), one Te(2), one Te(3), and two equivalent Te(4) atoms. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Nb(2), one Ni(2), one Ni(5), and two equivalent Ni(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one Ni(1), one Ni(5), and two equivalent Ni(2) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(3), and one Ni(5) atom. In the fourth Te site, Te(4) is bonded in a distorted hexagonal planar geometry to one Nb(1), one Nb(2), one Ni(2), one Ni(4), and two equivalent Ni(5) atoms. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(4), and two equivalent Ni(3) atoms. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(3), and two equivalent Ni(4) atoms.
Nb2Ni5Te6 crystallizes in the triclinic P-1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 10-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), two equivalent Ni(4), one Te(2), one Te(3), one Te(4), one Te(5), and one Te(6) atom. The Nb(1)-Ni(1) bond length is 2.93 Å. The Nb(1)-Ni(2) bond length is 2.91 Å. The Nb(1)-Ni(3) bond length is 2.73 Å. There is one shorter (2.67 Å) and one longer (2.73 Å) Nb(1)-Ni(4) bond length. The Nb(1)-Te(2) bond length is 2.72 Å. The Nb(1)-Te(3) bond length is 2.81 Å. The Nb(1)-Te(4) bond length is 2.84 Å. The Nb(1)-Te(5) bond length is 2.91 Å. The Nb(1)-Te(6) bond length is 2.92 Å. In the second Nb site, Nb(2) is bonded in a 11-coordinate geometry to one Ni(1), one Ni(2), one Ni(4), one Ni(5), two equivalent Ni(3), one Te(1), one Te(3), one Te(4), one Te(5), and one Te(6) atom. The Nb(2)-Ni(1) bond length is 2.84 Å. The Nb(2)-Ni(2) bond length is 2.83 Å. The Nb(2)-Ni(4) bond length is 2.77 Å. The Nb(2)-Ni(5) bond length is 2.93 Å. There is one shorter (2.73 Å) and one longer (2.77 Å) Nb(2)-Ni(3) bond length. The Nb(2)-Te(1) bond length is 2.72 Å. The Nb(2)-Te(3) bond length is 2.83 Å. The Nb(2)-Te(4) bond length is 2.86 Å. The Nb(2)-Te(5) bond length is 2.93 Å. The Nb(2)-Te(6) bond length is 2.94 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(2), two equivalent Ni(5), one Te(2), one Te(3), and two equivalent Te(1) atoms. The Ni(1)-Ni(1) bond length is 2.69 Å. The Ni(1)-Ni(2) bond length is 2.74 Å. There is one shorter (2.62 Å) and one longer (2.72 Å) Ni(1)-Ni(5) bond length. The Ni(1)-Te(2) bond length is 2.60 Å. The Ni(1)-Te(3) bond length is 2.62 Å. There is one shorter (2.57 Å) and one longer (2.63 Å) Ni(1)-Te(1) bond length. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(2), one Ni(5), one Te(1), one Te(4), and two equivalent Te(2) atoms. The Ni(2)-Ni(2) bond length is 2.79 Å. The Ni(2)-Ni(5) bond length is 2.60 Å. The Ni(2)-Te(1) bond length is 2.57 Å. The Ni(2)-Te(4) bond length is 2.64 Å. There is one shorter (2.54 Å) and one longer (2.55 Å) Ni(2)-Te(2) bond length. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), one Ni(3), one Ni(4), one Te(3), one Te(6), and two equivalent Te(5) atoms. The Ni(3)-Ni(3) bond length is 2.53 Å. The Ni(3)-Ni(4) bond length is 2.56 Å. The Ni(3)-Te(3) bond length is 2.60 Å. The Ni(3)-Te(6) bond length is 2.54 Å. There is one shorter (2.55 Å) and one longer (2.68 Å) Ni(3)-Te(5) bond length. In the fourth Ni site, Ni(4) is bonded in a 9-coordinate geometry to one Nb(2), two equivalent Nb(1), one Ni(3), one Ni(4), one Te(4), one Te(5), and two equivalent Te(6) atoms. The Ni(4)-Ni(4) bond length is 2.59 Å. The Ni(4)-Te(4) bond length is 2.60 Å. The Ni(4)-Te(5) bond length is 2.56 Å. There is one shorter (2.56 Å) and one longer (2.68 Å) Ni(4)-Te(6) bond length. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Nb(2), one Ni(2), two equivalent Ni(1), one Te(1), one Te(2), one Te(3), and two equivalent Te(4) atoms. The Ni(5)-Te(1) bond length is 2.72 Å. The Ni(5)-Te(2) bond length is 2.72 Å. The Ni(5)-Te(3) bond length is 2.66 Å. There is one shorter (2.66 Å) and one longer (2.82 Å) Ni(5)-Te(4) bond length. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Nb(2), one Ni(2), one Ni(5), and two equivalent Ni(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Nb(1), one Ni(1), one Ni(5), and two equivalent Ni(2) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(1), one Ni(3), and one Ni(5) atom. In the fourth Te site, Te(4) is bonded in a distorted hexagonal planar geometry to one Nb(1), one Nb(2), one Ni(2), one Ni(4), and two equivalent Ni(5) atoms. In the fifth Te site, Te(5) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(4), and two equivalent Ni(3) atoms. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), one Ni(3), and two equivalent Ni(4) atoms.