U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgAs2(XeF5)4 by Materials Project
Abstract
MgAs2(XeF5)4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgAs2(XeF5)4 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.14 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.15 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 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 two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–F bond distances ranging from 2.00–2.04 Å. There are two inequivalent As sites. In the first As site, As ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555546
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; MgAs2(XeF5)4; As-F-Mg-Xe
- OSTI Identifier:
- 1268868
- DOI:
- https://doi.org/10.17188/1268868
Citation Formats
The Materials Project. Materials Data on MgAs2(XeF5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268868.
The Materials Project. Materials Data on MgAs2(XeF5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1268868
The Materials Project. 2020.
"Materials Data on MgAs2(XeF5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1268868. https://www.osti.gov/servlets/purl/1268868. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268868,
title = {Materials Data on MgAs2(XeF5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAs2(XeF5)4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgAs2(XeF5)4 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.14 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.15 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 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 two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–F bond distances ranging from 2.00–2.04 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 a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.76–1.85 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.86 Å. There are twenty 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 single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Mg 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 single-bond geometry to one As 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 bent 150 degrees geometry to one Mg and 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 bent 120 degrees geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg 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 distorted bent 120 degrees geometry to one Xe and one Mg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one As atom.},
doi = {10.17188/1268868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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