Materials Data on In(Mo3Se4)2 by Materials Project
In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.96 Å) and six longer (3.29 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.
- 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:
- 1195643
- Report Number(s):
- mp-20511
- Country of Publication:
- United States
- Language:
- English
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