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Title: Materials Data on Yb4Mg3H14 by Materials Project

Abstract

Yb4Mg3H14 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.83–2.37 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.27–2.39 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.32 Å) and six longer (2.44 Å) Yb–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+ and three Yb2+ atoms to form distorted HYb3Mg tetrahedra that share corners with fourteen HYb4 tetrahedra, corners with two equivalent HYb2Mg3 trigonal bipyramids, edges with four HYb4 tetrahedra, and edges with two equivalent HYb2Mg3 trigonal bipyramids. In the second H1- site, H1- is bonded to four Yb2+ atoms to form HYb4 tetrahedra that share corners with ten HYb4 tetrahedra, corners with six equivalent HYb2Mg3 trigonal bipyramids, and edges with eight HYb4 tetrahedra. In the third H1- site, H1- is bonded to three equivalent Mg2+more » and two equivalent Yb2+ atoms to form distorted HYb2Mg3 trigonal bipyramids that share corners with ten HYb4 tetrahedra, corners with four equivalent HYb2Mg3 trigonal bipyramids, edges with four equivalent HYb3Mg tetrahedra, and faces with two equivalent HYb2Mg3 trigonal bipyramids. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-643108
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; Yb4Mg3H14; H-Mg-Yb
OSTI Identifier:
1280266
DOI:
10.17188/1280266

Citation Formats

The Materials Project. Materials Data on Yb4Mg3H14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280266.
The Materials Project. Materials Data on Yb4Mg3H14 by Materials Project. United States. doi:10.17188/1280266.
The Materials Project. 2020. "Materials Data on Yb4Mg3H14 by Materials Project". United States. doi:10.17188/1280266. https://www.osti.gov/servlets/purl/1280266. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1280266,
title = {Materials Data on Yb4Mg3H14 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb4Mg3H14 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.83–2.37 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.27–2.39 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.32 Å) and six longer (2.44 Å) Yb–H bond lengths. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+ and three Yb2+ atoms to form distorted HYb3Mg tetrahedra that share corners with fourteen HYb4 tetrahedra, corners with two equivalent HYb2Mg3 trigonal bipyramids, edges with four HYb4 tetrahedra, and edges with two equivalent HYb2Mg3 trigonal bipyramids. In the second H1- site, H1- is bonded to four Yb2+ atoms to form HYb4 tetrahedra that share corners with ten HYb4 tetrahedra, corners with six equivalent HYb2Mg3 trigonal bipyramids, and edges with eight HYb4 tetrahedra. In the third H1- site, H1- is bonded to three equivalent Mg2+ and two equivalent Yb2+ atoms to form distorted HYb2Mg3 trigonal bipyramids that share corners with ten HYb4 tetrahedra, corners with four equivalent HYb2Mg3 trigonal bipyramids, edges with four equivalent HYb3Mg tetrahedra, and faces with two equivalent HYb2Mg3 trigonal bipyramids. In the fourth H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.},
doi = {10.17188/1280266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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