Materials Data on KDyBr3 by Materials Project

doi:10.17188/1654819

Title: Materials Data on KDyBr3 by Materials Project

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Abstract

KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211599

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; KDyBr3; Br-Dy-K

OSTI Identifier:: 1654819

DOI:: https://doi.org/10.17188/1654819

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                    The Materials Project. Materials Data on KDyBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654819.

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                    The Materials Project. Materials Data on KDyBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654819

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                    The Materials Project. 2020.  
"Materials Data on KDyBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654819.  https://www.osti.gov/servlets/purl/1654819. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1654819,

  title        = {Materials Data on KDyBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.35–3.86 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are two shorter (2.87 Å) and four longer (2.88 Å) Dy–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Dy atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Dy atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids.},

  doi          = {10.17188/1654819},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1654819

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