Materials Data on MgU8Se17 by Materials Project

doi:10.17188/1722489

Title: Materials Data on MgU8Se17 by Materials Project

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Abstract

MgU8Se17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.54 Å) and four longer (2.64 Å) Mg–Se bond lengths. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–2.95 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.11 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to six U4+ atoms to form a mixture of face and corner-sharing SeU6 octahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to onemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1194009

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; MgU8Se17; Mg-Se-U

OSTI Identifier:: 1722489

DOI:: https://doi.org/10.17188/1722489

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                    The Materials Project. Materials Data on MgU8Se17 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722489.

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                    The Materials Project. Materials Data on MgU8Se17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722489

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                    The Materials Project. 2019.  
"Materials Data on MgU8Se17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722489.  https://www.osti.gov/servlets/purl/1722489. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1722489,

  title        = {Materials Data on MgU8Se17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgU8Se17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.54 Å) and four longer (2.64 Å) Mg–Se bond lengths. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.04 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–2.95 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.11 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded to six U4+ atoms to form a mixture of face and corner-sharing SeU6 octahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded to one Mg2+ and three U4+ atoms to form distorted SeMgU3 tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and an edgeedge with one SeMgU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth Se2- site, Se2- is bonded to one Mg2+ and three U4+ atoms to form distorted SeMgU3 trigonal pyramids that share corners with two equivalent SeMgU3 tetrahedra, a cornercorner with one SeMgU3 trigonal pyramid, edges with two equivalent SeMgU3 tetrahedra, and a faceface with one SeU6 octahedra. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.},

  doi          = {10.17188/1722489},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1722489

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