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Title: Materials Data on Yb19(Mg4H27)2 by Materials Project

Abstract

Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. Inmore » the third H site, H is bonded to one Mg and three Yb atoms to form distorted HYb3Mg tetrahedra that share corners with sixteen HYb4 tetrahedra and edges with four HYb3Mg tetrahedra. In the fourth H site, H is bonded to two equivalent Mg and two Yb atoms to form distorted HYb2Mg2 tetrahedra that share corners with fourteen HYb4 tetrahedra and edges with seven HYb2Mg2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-740759
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; Yb19(Mg4H27)2; H-Mg-Yb
OSTI Identifier:
1287948
DOI:
10.17188/1287948

Citation Formats

The Materials Project. Materials Data on Yb19(Mg4H27)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287948.
The Materials Project. Materials Data on Yb19(Mg4H27)2 by Materials Project. United States. doi:10.17188/1287948.
The Materials Project. 2020. "Materials Data on Yb19(Mg4H27)2 by Materials Project". United States. doi:10.17188/1287948. https://www.osti.gov/servlets/purl/1287948. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287948,
title = {Materials Data on Yb19(Mg4H27)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. In the third H site, H is bonded to one Mg and three Yb atoms to form distorted HYb3Mg tetrahedra that share corners with sixteen HYb4 tetrahedra and edges with four HYb3Mg tetrahedra. In the fourth H site, H is bonded to two equivalent Mg and two Yb atoms to form distorted HYb2Mg2 tetrahedra that share corners with fourteen HYb4 tetrahedra and edges with seven HYb2Mg2 tetrahedra.},
doi = {10.17188/1287948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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