Materials Data on MgU2(AsO8)2 by Materials Project

doi:10.17188/1704632

Title: Materials Data on MgU2(AsO8)2 by Materials Project

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Abstract

MgO4(UAsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgO4 clusters and two UAsO6 sheets oriented in the (1, 0, 0) direction. In each MgO4 cluster, Mg is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Mg atom. In each UAsO6 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.54 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, Omore »« less

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1222175

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Mg-O-U; MgU2(AsO8)2; crystal structure

OSTI Identifier:: 1704632

DOI:: https://doi.org/10.17188/1704632

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                    Materials Data on MgU2(AsO8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1704632.

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                    Materials Data on MgU2(AsO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704632

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                    2020.  
"Materials Data on MgU2(AsO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704632.  https://www.osti.gov/servlets/purl/1704632. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1704632,

  title        = {Materials Data on MgU2(AsO8)2 by Materials Project},

  
  abstractNote = {MgO4(UAsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgO4 clusters and two UAsO6 sheets oriented in the (1, 0, 0) direction. In each MgO4 cluster, Mg is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Mg atom. In each UAsO6 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.54 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom.},

  doi          = {10.17188/1704632},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1704632

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