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Title: Materials Data on LaFe5H12 by Materials Project

Abstract

LaFe5H12 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share edges with six equivalent FeH6 pentagonal pyramids. All La–H bond lengths are 2.40 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Fe–H bond lengths are 1.80 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent H1- atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent LaH12 cuboctahedra. All Fe–H bond lengths are 1.64 Å. H1- is bonded to one La2+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing HLaFe3 tetrahedra.

Publication Date:
Other Number(s):
mp-570653
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; LaFe5H12; Fe-H-La
OSTI Identifier:
1272957
DOI:
10.17188/1272957

Citation Formats

The Materials Project. Materials Data on LaFe5H12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272957.
The Materials Project. Materials Data on LaFe5H12 by Materials Project. United States. doi:10.17188/1272957.
The Materials Project. 2020. "Materials Data on LaFe5H12 by Materials Project". United States. doi:10.17188/1272957. https://www.osti.gov/servlets/purl/1272957. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1272957,
title = {Materials Data on LaFe5H12 by Materials Project},
author = {The Materials Project},
abstractNote = {LaFe5H12 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share edges with six equivalent FeH6 pentagonal pyramids. All La–H bond lengths are 2.40 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Fe–H bond lengths are 1.80 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent H1- atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent LaH12 cuboctahedra. All Fe–H bond lengths are 1.64 Å. H1- is bonded to one La2+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing HLaFe3 tetrahedra.},
doi = {10.17188/1272957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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