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Title: Materials Data on Ho2Fe14C by Materials Project

Abstract

Ho2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.95–3.23 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 2.99–3.35 Å. The Ho–C bond length is 2.82 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo2Fe10 cuboctahedra, and faces with twelve FeHo3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Ho, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. Theremore » are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. In the fourth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. In the fifth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of distorted corner and face-sharing FeHo4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ho, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.« less

Publication Date:
Other Number(s):
mp-571245
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; Ho2Fe14C; C-Fe-Ho
OSTI Identifier:
1276159
DOI:
10.17188/1276159

Citation Formats

The Materials Project. Materials Data on Ho2Fe14C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276159.
The Materials Project. Materials Data on Ho2Fe14C by Materials Project. United States. doi:10.17188/1276159.
The Materials Project. 2020. "Materials Data on Ho2Fe14C by Materials Project". United States. doi:10.17188/1276159. https://www.osti.gov/servlets/purl/1276159. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1276159,
title = {Materials Data on Ho2Fe14C by Materials Project},
author = {The Materials Project},
abstractNote = {Ho2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.95–3.23 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 2.99–3.35 Å. The Ho–C bond length is 2.82 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo2Fe10 cuboctahedra, and faces with twelve FeHo3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Ho, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. In the fourth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. In the fifth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of distorted corner and face-sharing FeHo4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ho, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.},
doi = {10.17188/1276159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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