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Title: 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.

Publication Date:
Other Number(s):
mp-19725
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2020},
month = {7}
}