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Title: Materials Data on LaFe5H7 by Materials Project

Abstract

LaFe5H7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La is bonded to twelve H atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with six equivalent FeH4 trigonal pyramids, edges with three equivalent FeH4 tetrahedra, edges with six equivalent FeH4 trigonal pyramids, and faces with two equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.48–2.84 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four H atoms to form FeH4 trigonal pyramids that share corners with two equivalent LaH12 cuboctahedra, corners with two equivalent FeH4 tetrahedra, corners with four equivalent FeH4 trigonal pyramids, and edges with two equivalent LaH12 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Fe–H bond length. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four H atoms. There is three shorter (1.71 Å) and one longer (2.12 Å) Fe–H bond length. In the third Fe site, Fe is bonded to four H atoms to form FeH4 tetrahedra that share corners with six equivalent FeH4 trigonal pyramids and edges with three equivalent LaH12 cuboctahedra. There is threemore » shorter (1.71 Å) and one longer (1.83 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two equivalent La and two equivalent Fe atoms to form distorted HLa2Fe2 tetrahedra that share corners with eight equivalent HLa2Fe2 tetrahedra, corners with two equivalent HFe5 trigonal bipyramids, and edges with two equivalent HLa2Fe2 tetrahedra. In the second H site, H is bonded to five Fe atoms to form corner-sharing HFe5 trigonal bipyramids. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent La and three Fe atoms.« less

Publication Date:
Other Number(s):
mp-570943
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; LaFe5H7; Fe-H-La
OSTI Identifier:
1272955
DOI:
10.17188/1272955

Citation Formats

The Materials Project. Materials Data on LaFe5H7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272955.
The Materials Project. Materials Data on LaFe5H7 by Materials Project. United States. doi:10.17188/1272955.
The Materials Project. 2020. "Materials Data on LaFe5H7 by Materials Project". United States. doi:10.17188/1272955. https://www.osti.gov/servlets/purl/1272955. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272955,
title = {Materials Data on LaFe5H7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaFe5H7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La is bonded to twelve H atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with six equivalent FeH4 trigonal pyramids, edges with three equivalent FeH4 tetrahedra, edges with six equivalent FeH4 trigonal pyramids, and faces with two equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.48–2.84 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four H atoms to form FeH4 trigonal pyramids that share corners with two equivalent LaH12 cuboctahedra, corners with two equivalent FeH4 tetrahedra, corners with four equivalent FeH4 trigonal pyramids, and edges with two equivalent LaH12 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Fe–H bond length. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four H atoms. There is three shorter (1.71 Å) and one longer (2.12 Å) Fe–H bond length. In the third Fe site, Fe is bonded to four H atoms to form FeH4 tetrahedra that share corners with six equivalent FeH4 trigonal pyramids and edges with three equivalent LaH12 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.83 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two equivalent La and two equivalent Fe atoms to form distorted HLa2Fe2 tetrahedra that share corners with eight equivalent HLa2Fe2 tetrahedra, corners with two equivalent HFe5 trigonal bipyramids, and edges with two equivalent HLa2Fe2 tetrahedra. In the second H site, H is bonded to five Fe atoms to form corner-sharing HFe5 trigonal bipyramids. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent La and three Fe atoms.},
doi = {10.17188/1272955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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