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Title: Materials Data on Eu6Mg7H26 by Materials Project

Abstract

Eu6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Mg–H bond distances ranging from 1.88–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mg–H bond distances ranging from 1.89–1.93 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is two shorter (1.90 Å) and four longer (1.94 Å) Mg–H bond length. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spreadmore » of Eu–H bond distances ranging from 2.37–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the third Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to seven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.35–2.48 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two Mg2+ and two Eu2+ atoms. In the second H1- site, H1- is bonded to two Mg2+ and two Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+ and three Eu2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and three equivalent Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two Mg2+ and one Eu2+ atom. In the eighth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697962
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; Eu6Mg7H26; Eu-H-Mg
OSTI Identifier:
1285266
DOI:
10.17188/1285266

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Eu6Mg7H26 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285266.
Persson, Kristin, & Project, Materials. Materials Data on Eu6Mg7H26 by Materials Project. United States. doi:10.17188/1285266.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Eu6Mg7H26 by Materials Project". United States. doi:10.17188/1285266. https://www.osti.gov/servlets/purl/1285266. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1285266,
title = {Materials Data on Eu6Mg7H26 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Eu6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Mg–H bond distances ranging from 1.88–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mg–H bond distances ranging from 1.89–1.93 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is two shorter (1.90 Å) and four longer (1.94 Å) Mg–H bond length. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Eu–H bond distances ranging from 2.37–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the third Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to seven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.35–2.48 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two Mg2+ and two Eu2+ atoms. In the second H1- site, H1- is bonded to two Mg2+ and two Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+ and three Eu2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and three equivalent Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two Mg2+ and one Eu2+ atom. In the eighth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra.},
doi = {10.17188/1285266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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