DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Y2Fe17C by Materials Project

Abstract

Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the fourth Fe site, Fe is bonded tomore » two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1216258
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; Y2Fe17C; C-Fe-Y
OSTI Identifier:
1653130
DOI:
https://doi.org/10.17188/1653130

Citation Formats

The Materials Project. Materials Data on Y2Fe17C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653130.
The Materials Project. Materials Data on Y2Fe17C by Materials Project. United States. doi:https://doi.org/10.17188/1653130
The Materials Project. 2020. "Materials Data on Y2Fe17C by Materials Project". United States. doi:https://doi.org/10.17188/1653130. https://www.osti.gov/servlets/purl/1653130. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1653130,
title = {Materials Data on Y2Fe17C by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.},
doi = {10.17188/1653130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}