Materials Data on Mo3Se4 by Materials Project
Mo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.47–2.77 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.41–2.94 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.45–3.03 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a T-shaped geometry to three Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to three equivalent Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700422
- Report Number(s):
- mp-1181732
- Country of Publication:
- United States
- Language:
- English
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