DOI: 10.17188/1740715
title: Materials Data on Ni(Te4Mo3)2 by Materials Project

description: Ni(Mo3Te4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.91 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form distorted MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and a faceface with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.73–2.97 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.88 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.87 Å. Ni2+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with eight MoTe5 square pyramids, edges with two MoTe5 square pyramids, and a faceface with one MoTe5 square pyramid. There are a spread of Ni–Te bond distances ranging from 2.46–2.62 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.