Materials Data on LiDy2Br5 by Materials Project

doi:10.17188/1203831

Title: Materials Data on LiDy2Br5 by Materials Project

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Abstract

LiDy2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Br atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–Br bond distances ranging from 2.57–3.03 Å. Dy is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Dy–Br bond distances ranging from 2.75–3.44 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Dy atoms. In the second Br site, Br is bonded to four equivalent Dy atoms to form distorted BrDy4 trigonal pyramids that share corners with eight equivalent BrLiDy3 tetrahedra, edges with two equivalent BrLiDy3 tetrahedra, and edges with two equivalent BrDy4 trigonal pyramids. In the third Br site, Br is bonded to one Li and three equivalent Dy atoms to form distorted BrLiDy3 tetrahedra that share corners with three equivalent BrLiDy3 tetrahedra, corners with four equivalent BrDy4 trigonal pyramids, edges with two equivalent BrLiDy3 tetrahedra, and an edgeedge with one BrDy4 trigonal pyramid.

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-29431

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; LiDy2Br5; Br-Dy-Li

OSTI Identifier:: 1203831

DOI:: https://doi.org/10.17188/1203831

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                    The Materials Project. Materials Data on LiDy2Br5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1203831.

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                    The Materials Project. Materials Data on LiDy2Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203831

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                    The Materials Project. 2017.  
"Materials Data on LiDy2Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203831.  https://www.osti.gov/servlets/purl/1203831. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1203831,

  title        = {Materials Data on LiDy2Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiDy2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Br atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–Br bond distances ranging from 2.57–3.03 Å. Dy is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Dy–Br bond distances ranging from 2.75–3.44 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Dy atoms. In the second Br site, Br is bonded to four equivalent Dy atoms to form distorted BrDy4 trigonal pyramids that share corners with eight equivalent BrLiDy3 tetrahedra, edges with two equivalent BrLiDy3 tetrahedra, and edges with two equivalent BrDy4 trigonal pyramids. In the third Br site, Br is bonded to one Li and three equivalent Dy atoms to form distorted BrLiDy3 tetrahedra that share corners with three equivalent BrLiDy3 tetrahedra, corners with four equivalent BrDy4 trigonal pyramids, edges with two equivalent BrLiDy3 tetrahedra, and an edgeedge with one BrDy4 trigonal pyramid.},

  doi          = {10.17188/1203831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1203831

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