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Title: Materials Data on Ca2FeH6 by Materials Project

Abstract

Ca2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Ca–H bond lengths are 2.48 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Fe–H bond lengths are 1.59 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Fe2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1205964
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2FeH6; Ca-Fe-H
OSTI Identifier:
1734038
DOI:
https://doi.org/10.17188/1734038

Citation Formats

The Materials Project. Materials Data on Ca2FeH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734038.
The Materials Project. Materials Data on Ca2FeH6 by Materials Project. United States. doi:https://doi.org/10.17188/1734038
The Materials Project. 2020. "Materials Data on Ca2FeH6 by Materials Project". United States. doi:https://doi.org/10.17188/1734038. https://www.osti.gov/servlets/purl/1734038. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1734038,
title = {Materials Data on Ca2FeH6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent FeH6 octahedra. All Ca–H bond lengths are 2.48 Å. Fe2+ is bonded to six equivalent H1- atoms to form FeH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Fe–H bond lengths are 1.59 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Fe2+ atom.},
doi = {10.17188/1734038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}