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Title: Materials Data on MgAs2(XeF8)2 by Materials Project

Abstract

MgAs2(XeF8)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two MgAs2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (1.96 Å) and four longer (2.05 Å) Mg–F bond lengths. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry tomore » one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a linear geometry to one Xe and one Mg atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556078
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; MgAs2(XeF8)2; As-F-Mg-Xe
OSTI Identifier:
1269157
DOI:
10.17188/1269157

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgAs2(XeF8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269157.
Persson, Kristin, & Project, Materials. Materials Data on MgAs2(XeF8)2 by Materials Project. United States. doi:10.17188/1269157.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgAs2(XeF8)2 by Materials Project". United States. doi:10.17188/1269157. https://www.osti.gov/servlets/purl/1269157. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269157,
title = {Materials Data on MgAs2(XeF8)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgAs2(XeF8)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two MgAs2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (1.96 Å) and four longer (2.05 Å) Mg–F bond lengths. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a linear geometry to one Xe and one Mg atom.},
doi = {10.17188/1269157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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