Materials Data on Ni(Mo3Se4)2 by Materials Project
Ni(Mo3Se4)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 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 2.54–2.70 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.54–2.71 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.56–2.69 Å. In the fourth Mo+2.33+ site, Mo+2.33+ 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 2.54–2.73 Å. In the fifth Mo+2.33+ site, Mo+2.33+ 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 an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.68 Å. In the sixth Mo+2.33+ site, Mo+2.33+ 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 2.56–2.69 Å. 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 2.31–2.48 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1665598
- Report Number(s):
- mp-1220110
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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