Materials Data on Li15Au4 by Materials Project

doi:10.17188/1273848

Title: Materials Data on Li15Au4 by Materials Project

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Abstract

Li15Au4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Au atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) Li–Li bond lengths. There are a spread of Li–Au bond distances ranging from 2.68–2.86 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Au atoms to form distorted LiLi8Au4 cuboctahedra that share corners with eight equivalent AuLi12 cuboctahedra, edges with eight equivalent LiLi8Au4 cuboctahedra, and faces with four equivalent AuLi12 cuboctahedra. All Li–Au bond lengths are 2.92 Å. Au is bonded to twelve Li atoms to form distorted AuLi12 cuboctahedra that share corners with six equivalent LiLi8Au4 cuboctahedra, edges with six equivalent AuLi12 cuboctahedra, faces with three equivalent LiLi8Au4 cuboctahedra, and faces with five equivalent AuLi12 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-567395

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; Li15Au4; Au-Li

OSTI Identifier:: 1273848

DOI:: https://doi.org/10.17188/1273848

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                    The Materials Project. Materials Data on Li15Au4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273848.

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                    The Materials Project. Materials Data on Li15Au4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273848

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                    The Materials Project. 2020.  
"Materials Data on Li15Au4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273848.  https://www.osti.gov/servlets/purl/1273848. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1273848,

  title        = {Materials Data on Li15Au4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li15Au4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Au atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) Li–Li bond lengths. There are a spread of Li–Au bond distances ranging from 2.68–2.86 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Au atoms to form distorted LiLi8Au4 cuboctahedra that share corners with eight equivalent AuLi12 cuboctahedra, edges with eight equivalent LiLi8Au4 cuboctahedra, and faces with four equivalent AuLi12 cuboctahedra. All Li–Au bond lengths are 2.92 Å. Au is bonded to twelve Li atoms to form distorted AuLi12 cuboctahedra that share corners with six equivalent LiLi8Au4 cuboctahedra, edges with six equivalent AuLi12 cuboctahedra, faces with three equivalent LiLi8Au4 cuboctahedra, and faces with five equivalent AuLi12 cuboctahedra.},

  doi          = {10.17188/1273848},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273848

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