Materials Data on LiCuPO4 by Materials Project

doi:10.17188/1291145

Title: Materials Data on LiCuPO4 by Materials Project

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Abstract

LiCuPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.15 Å) and four longer (2.19 Å) Li–O bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.20 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-758750

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; LiCuPO4; Cu-Li-O-P

OSTI Identifier:: 1291145

DOI:: https://doi.org/10.17188/1291145

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                    The Materials Project. Materials Data on LiCuPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291145.

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                    The Materials Project. Materials Data on LiCuPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291145

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                    The Materials Project. 2020.  
"Materials Data on LiCuPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291145.  https://www.osti.gov/servlets/purl/1291145. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1291145,

  title        = {Materials Data on LiCuPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCuPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.15 Å) and four longer (2.19 Å) Li–O bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.20 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.},

  doi          = {10.17188/1291145},

  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/10.17188/1291145

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Materials Data on LiCuPO4 by Materials Project

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