Materials Data on CsScUSe5 by Materials Project

doi:10.17188/1690607

Title: Materials Data on CsScUSe5 by Materials Project

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Abstract

CsScUSe3(Se2) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. U6+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.92–2.94 Å. Sc3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.72 Å) and four longer (2.75 Å) Sc–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one U6+, and two equivalent Sc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent U6+, and two equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1105612

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; CsScUSe5; Cs-Sc-Se-U

OSTI Identifier:: 1690607

DOI:: https://doi.org/10.17188/1690607

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                    The Materials Project. Materials Data on CsScUSe5 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1690607.

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                    The Materials Project. Materials Data on CsScUSe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690607

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                    The Materials Project. 2018.  
"Materials Data on CsScUSe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690607.  https://www.osti.gov/servlets/purl/1690607. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1690607,

  title        = {Materials Data on CsScUSe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsScUSe3(Se2) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. U6+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.92–2.94 Å. Sc3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.72 Å) and four longer (2.75 Å) Sc–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one U6+, and two equivalent Sc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent U6+, and two equivalent Sc3+ atoms.},

  doi          = {10.17188/1690607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1690607

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