Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project

doi:10.17188/1277121

Title: Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Fri Apr 22 00:00:00 EDT 2016

Other Number(s):: mp-585378

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; Co3 Li2 O14 P4; Co-Li-O-P; ; electronic bandstructure

OSTI Identifier:: 1277121

DOI:: https://doi.org/10.17188/1277121

Citation Formats


                    The Materials Project. Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1277121.

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                    The Materials Project. Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project.  United States.  doi:https://doi.org/10.17188/1277121

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                    The Materials Project. 2016.  
"Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project".  United States.  doi:https://doi.org/10.17188/1277121.  https://www.osti.gov/servlets/purl/1277121. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1277121,

  title        = {Materials Data on Li2Co3(P2O7)2 (SG:14) by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1277121},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Apr 22 00:00:00 EDT 2016},

  month        = {Fri Apr 22 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1277121

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Li2Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.34 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that sharemore »« less
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Li2Co3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share cornersmore »« less
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