Materials Data on Sr2MgUO6 by Materials Project

doi:10.17188/1313728

Title: Materials Data on Sr2MgUO6 by Materials Project

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Abstract

Sr2MgUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are two shorter (2.09 Å) and four longer (2.10 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, and one U6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-972112

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; Sr2MgUO6; Mg-O-Sr-U

OSTI Identifier:: 1313728

DOI:: https://doi.org/10.17188/1313728

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                    The Materials Project. Materials Data on Sr2MgUO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313728.

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                    The Materials Project. Materials Data on Sr2MgUO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313728

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                    The Materials Project. 2020.  
"Materials Data on Sr2MgUO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313728.  https://www.osti.gov/servlets/purl/1313728. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1313728,

  title        = {Materials Data on Sr2MgUO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2MgUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are two shorter (2.09 Å) and four longer (2.10 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, and one U6+ atom.},

  doi          = {10.17188/1313728},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1313728

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