Materials Data on MgUS2O21 by Materials Project

doi:10.17188/1747083

Title: Materials Data on MgUS2O21 by Materials Project

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Abstract

MgO10US2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MgO10 clusters and two US2O11 sheets oriented in the (0, 0, 1) direction. In each MgO10 cluster, Mg is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each US2O11 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201251

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; MgUS2O21; Mg-O-S-U

OSTI Identifier:: 1747083

DOI:: https://doi.org/10.17188/1747083

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                    The Materials Project. Materials Data on MgUS2O21 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747083.

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                    The Materials Project. Materials Data on MgUS2O21 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747083

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                    The Materials Project. 2020.  
"Materials Data on MgUS2O21 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747083.  https://www.osti.gov/servlets/purl/1747083. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1747083,

  title        = {Materials Data on MgUS2O21 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgO10US2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MgO10 clusters and two US2O11 sheets oriented in the (0, 0, 1) direction. In each MgO10 cluster, Mg is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each US2O11 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six 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 U atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1747083},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1747083

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