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Title: Materials Data on Y2Fe17H3 by Materials Project

Abstract

Y2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent H atoms. All Y–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent HY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å.more » In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.81 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Y and four Fe atoms to form HY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent HY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.« less

Publication Date:
Other Number(s):
mp-1207771
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; Y2Fe17H3; Fe-H-Y
OSTI Identifier:
1664079
DOI:
https://doi.org/10.17188/1664079

Citation Formats

The Materials Project. Materials Data on Y2Fe17H3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664079.
The Materials Project. Materials Data on Y2Fe17H3 by Materials Project. United States. doi:https://doi.org/10.17188/1664079
The Materials Project. 2020. "Materials Data on Y2Fe17H3 by Materials Project". United States. doi:https://doi.org/10.17188/1664079. https://www.osti.gov/servlets/purl/1664079. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1664079,
title = {Materials Data on Y2Fe17H3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent H atoms. All Y–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent HY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.81 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Y and four Fe atoms to form HY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent HY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},
doi = {10.17188/1664079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}