Materials Data on Li2BPCO7 by Materials Project

doi:10.17188/1290579

Title: Materials Data on Li2BPCO7 by Materials Project

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Abstract

Li2BCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.39 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-756641

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; Li2BPCO7; B-C-Li-O-P

OSTI Identifier:: 1290579

DOI:: https://doi.org/10.17188/1290579

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                    The Materials Project. Materials Data on Li2BPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290579.

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                    The Materials Project. Materials Data on Li2BPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290579

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                    The Materials Project. 2020.  
"Materials Data on Li2BPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290579.  https://www.osti.gov/servlets/purl/1290579. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290579,

  title        = {Materials Data on Li2BPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2BCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.39 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.},

  doi          = {10.17188/1290579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290579

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