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Title: Materials Data on MgAs2(XeF9)2 by Materials Project

Abstract

MgAs2(XeF9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgAs2(XeF9)2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.15 Å. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalentmore » MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. There are eighteen 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 bent 150 degrees geometry to one Mg and one As atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and 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 single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a linear geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554686
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(XeF9)2; As-F-Mg-Xe
OSTI Identifier:
1268036
DOI:
10.17188/1268036

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgAs2(XeF9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268036.
Persson, Kristin, & Project, Materials. Materials Data on MgAs2(XeF9)2 by Materials Project. United States. doi:10.17188/1268036.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgAs2(XeF9)2 by Materials Project". United States. doi:10.17188/1268036. https://www.osti.gov/servlets/purl/1268036. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268036,
title = {Materials Data on MgAs2(XeF9)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgAs2(XeF9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgAs2(XeF9)2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.15 Å. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. In the second As site, 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 1.75–1.84 Å. There are eighteen 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 bent 150 degrees geometry to one Mg and one As atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and 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 single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a linear geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom.},
doi = {10.17188/1268036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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