Materials Data on IrSe2 by Materials Project
IrSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.45–2.54 Å. In the second Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ 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:
- 1189687
- Report Number(s):
- mp-1361
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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