Materials Data on LiCa3 by Materials Project

doi:10.17188/1315077

Title: Materials Data on LiCa3 by Materials Project

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Abstract

Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to twelve Ca atoms. There are four shorter (3.68 Å) and eight longer (3.81 Å) Li–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Li and eight Ca atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Ca8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form a mixture of edge, face, and corner-sharing CaLi4Ca8 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-976272

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; LiCa3; Ca-Li

OSTI Identifier:: 1315077

DOI:: https://doi.org/10.17188/1315077

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                    The Materials Project. Materials Data on LiCa3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315077.

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                    The Materials Project. Materials Data on LiCa3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315077

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                    The Materials Project. 2020.  
"Materials Data on LiCa3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315077.  https://www.osti.gov/servlets/purl/1315077. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1315077,

  title        = {Materials Data on LiCa3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to twelve Ca atoms. There are four shorter (3.68 Å) and eight longer (3.81 Å) Li–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Li and eight Ca atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Ca8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form a mixture of edge, face, and corner-sharing CaLi4Ca8 cuboctahedra.},

  doi          = {10.17188/1315077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315077

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