U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf(FeGe)6 by Materials Project
Abstract
HfFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing HfFe12Ge8 hexagonal bipyramids. All Hf–Fe bond lengths are 3.23 Å. There are two shorter (2.76 Å) and six longer (2.92 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Hf, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19725
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Hf(FeGe)6; Fe-Ge-Hf
- OSTI Identifier:
- 1194933
- DOI:
- https://doi.org/10.17188/1194933
Citation Formats
The Materials Project. Materials Data on Hf(FeGe)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194933.
The Materials Project. Materials Data on Hf(FeGe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1194933
The Materials Project. 2020.
"Materials Data on Hf(FeGe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1194933. https://www.osti.gov/servlets/purl/1194933. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1194933,
title = {Materials Data on Hf(FeGe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {HfFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing HfFe12Ge8 hexagonal bipyramids. All Hf–Fe bond lengths are 3.23 Å. There are two shorter (2.76 Å) and six longer (2.92 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Hf, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.},
doi = {10.17188/1194933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}