Materials Data on Zr(FeGe)6 by Materials Project
Zr(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ZrFe12Ge8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.24 Å. There are two shorter (2.77 Å) and six longer (2.92 Å) Zr–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.49 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe 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:
- 1316330
- Report Number(s):
- mp-981356
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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