Materials Data on Fe2NiSe4 by Materials Project
Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–Se bond distances ranging from 2.36–2.57 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve FeSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ni–Se bond distances ranging from 2.40–2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ 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:
- 1284386
- Report Number(s):
- mp-686717
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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