DOI: 10.17188/1263254
title: Materials Data on Ni5(Mo3Se4)8 by Materials Project

description: Ni5(Mo3Se4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with four NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. In the ninth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the tenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the eleventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.72 Å. In the thirteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the fifteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.73 Å. In the sixteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the seventeenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the eighteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the nineteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twentieth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the twenty-first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the twenty-second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.57–2.76 Å. In the twenty-third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the twenty-fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.47 Å. In the second Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. In the third Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.46 Å. In the fourth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.48 Å. In the fifth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geom