DOE OSTI2020
Ni3Te2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five Te2- atoms to form NiTe5 square pyramids that share corners with twelve NiTe4 tetrahedra, edges with four equivalent NiTe5 square pyramids, and edges with four NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.58–2.69 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with five equivalent NiTe5 square pyramids, corners with four NiTe4 tetrahedra, edges with three equivalent NiTe5 square pyramids, and edges with four NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.55–2.62 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with seven equivalent NiTe5 square pyramids, corners with four NiTe4 tetrahedra, an edgeedge with one NiTe5 square pyramid, and edges with four NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.51–2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.