Materials Data on K3Y by Materials Project

doi:10.17188/1314063

Title: Materials Data on K3Y by Materials Project

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Abstract

K3Y is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Y atoms to form distorted KK8Y4 cuboctahedra that share corners with twelve equivalent KK8Y4 cuboctahedra, edges with eight equivalent KK8Y4 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with ten equivalent KK8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.38 Å) K–K bond lengths. All K–Y bond lengths are 4.38 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Y atoms. All K–Y bond lengths are 4.18 Å. Y is bonded to twelve K atoms to form YK12 cuboctahedra that share corners with four equivalent YK12 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, edges with sixteen equivalent KK8Y4 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with eight equivalent KK8Y4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-973271

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; K3Y; K-Y

OSTI Identifier:: 1314063

DOI:: https://doi.org/10.17188/1314063

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                    The Materials Project. Materials Data on K3Y by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314063.

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                    The Materials Project. Materials Data on K3Y by Materials Project.  United States.  doi:https://doi.org/10.17188/1314063

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                    The Materials Project. 2020.  
"Materials Data on K3Y by Materials Project".  United States.  doi:https://doi.org/10.17188/1314063.  https://www.osti.gov/servlets/purl/1314063. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1314063,

  title        = {Materials Data on K3Y by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Y is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Y atoms to form distorted KK8Y4 cuboctahedra that share corners with twelve equivalent KK8Y4 cuboctahedra, edges with eight equivalent KK8Y4 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with ten equivalent KK8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.38 Å) K–K bond lengths. All K–Y bond lengths are 4.38 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Y atoms. All K–Y bond lengths are 4.18 Å. Y is bonded to twelve K atoms to form YK12 cuboctahedra that share corners with four equivalent YK12 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, edges with sixteen equivalent KK8Y4 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with eight equivalent KK8Y4 cuboctahedra.},

  doi          = {10.17188/1314063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314063

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