Materials Data on Fe(RhSe2)2 by Materials Project
Fe(RhSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent RhSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent RhSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–Se bond distances ranging from 2.39–2.60 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent RhSe6 octahedra, edges with two equivalent RhSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Rh–Se bond distances ranging from 2.44–2.65 Å. In the second Rh3+ site, Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent RhSe6 octahedra, edges with two equivalent RhSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Rh–Se bond distances ranging from 2.51–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two Rh3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Fe2+ and three Rh3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Fe2+ and four Rh3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three Rh3+ 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:
- 1678169
- Report Number(s):
- mp-1224732
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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