Materials Data on Gd(VFe5)2 by Materials Project
Gd(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Gd–V bond lengths are 3.05 Å. There are a spread of Gd–Fe bond distances ranging from 3.03–3.22 Å. V is bonded in a 10-coordinate geometry to one Gd, 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 2.59–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 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:
- 1729390
- Report Number(s):
- mp-1225910
- Country of Publication:
- United States
- Language:
- English
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