Materials Data on Li2CoPO4F by Materials Project

doi:10.17188/1299938

Title: Materials Data on Li2CoPO4F by Materials Project

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Abstract

Li2CoPO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. There are one shorter (2.08 Å) and one longer (2.21 Å) Li–F bond lengths. Co2+ is bonded to four O2- and two F1- atoms to form distorted CoO4F2 pentagonal pyramids that share a cornercorner with one CoO4F2 pentagonal pyramid, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO4F2 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are one shorter (2.08 Å) and one longer (2.20 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 pentagonal pyramids. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-770624

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; Li2CoPO4F; Co-F-Li-O-P

OSTI Identifier:: 1299938

DOI:: https://doi.org/10.17188/1299938

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                    The Materials Project. Materials Data on Li2CoPO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299938.

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                    The Materials Project. Materials Data on Li2CoPO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1299938

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                    The Materials Project. 2020.  
"Materials Data on Li2CoPO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1299938.  https://www.osti.gov/servlets/purl/1299938. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1299938,

  title        = {Materials Data on Li2CoPO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CoPO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. There are one shorter (2.08 Å) and one longer (2.21 Å) Li–F bond lengths. Co2+ is bonded to four O2- and two F1- atoms to form distorted CoO4F2 pentagonal pyramids that share a cornercorner with one CoO4F2 pentagonal pyramid, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO4F2 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are one shorter (2.08 Å) and one longer (2.20 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with three equivalent FLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–67°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form distorted FLi4Co2 octahedra that share corners with six equivalent OLi2CoP tetrahedra.},

  doi          = {10.17188/1299938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1299938

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