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Title: Materials Data on Ca4Mg4Fe3H22 by Materials Project

Abstract

Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.38 Å) and six longer (2.42 Å) Ca–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.86 Å) and three longer (2.04 Å) Mg–H bond length. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Fe2+ atom. In the third H1- site, H1- is bonded to three equivalent Ca2+ and one Mg2+ atom to form distorted edge-sharing HCa3Mg tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644264
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; Ca4Mg4Fe3H22; Ca-Fe-H-Mg
OSTI Identifier:
1280417
DOI:
10.17188/1280417

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca4Mg4Fe3H22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280417.
Persson, Kristin, & Project, Materials. Materials Data on Ca4Mg4Fe3H22 by Materials Project. United States. doi:10.17188/1280417.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca4Mg4Fe3H22 by Materials Project". United States. doi:10.17188/1280417. https://www.osti.gov/servlets/purl/1280417. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1280417,
title = {Materials Data on Ca4Mg4Fe3H22 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.38 Å) and six longer (2.42 Å) Ca–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.86 Å) and three longer (2.04 Å) Mg–H bond length. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Fe2+ atom. In the third H1- site, H1- is bonded to three equivalent Ca2+ and one Mg2+ atom to form distorted edge-sharing HCa3Mg tetrahedra.},
doi = {10.17188/1280417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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