Materials Data on Y2US3O2 by Materials Project

doi:10.17188/1743902

Title: Materials Data on Y2US3O2 by Materials Project

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Abstract

UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixturemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1216075

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; Y2US3O2; O-S-U-Y

OSTI Identifier:: 1743902

DOI:: https://doi.org/10.17188/1743902

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                    The Materials Project. Materials Data on Y2US3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743902.

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                    The Materials Project. Materials Data on Y2US3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743902

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                    The Materials Project. 2020.  
"Materials Data on Y2US3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743902.  https://www.osti.gov/servlets/purl/1743902. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1743902,

  title        = {Materials Data on Y2US3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra.},

  doi          = {10.17188/1743902},

  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/10.17188/1743902

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