Materials Data on LiCu(PO3)2 by Materials Project

doi:10.17188/1201089

Title: Materials Data on LiCu(PO3)2 by Materials Project

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Abstract

LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.10 Å) Li–O bond lengths. Cu1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-25975

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; LiCu(PO3)2; Cu-Li-O-P

OSTI Identifier:: 1201089

DOI:: https://doi.org/10.17188/1201089

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                    The Materials Project. Materials Data on LiCu(PO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201089.

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                    The Materials Project. Materials Data on LiCu(PO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201089

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                    The Materials Project. 2020.  
"Materials Data on LiCu(PO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201089.  https://www.osti.gov/servlets/purl/1201089. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1201089,

  title        = {Materials Data on LiCu(PO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.10 Å) Li–O bond lengths. Cu1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom.},

  doi          = {10.17188/1201089},

  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/10.17188/1201089

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