Materials Data on Lu(VFe5)2 by Materials Project
Lu(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Lu–V bond lengths are 3.02 Å. There are a spread of Lu–Fe bond distances ranging from 2.99–3.20 Å. V is bonded in a 10-coordinate geometry to one Lu, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.57–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Lu, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLu2V2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Lu, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.
- 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:
- 1716452
- Report Number(s):
- mp-1222428
- Country of Publication:
- United States
- Language:
- English
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