Materials Data on LiTiPCO7 by Materials Project

doi:10.17188/1200607

Title: Materials Data on LiTiPCO7 by Materials Project

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Abstract

LiTiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 pentagonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 pentagonal pyramids and a cornercorner with one LiO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-25418

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; LiTiPCO7; C-Li-O-P-Ti

OSTI Identifier:: 1200607

DOI:: https://doi.org/10.17188/1200607

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                    The Materials Project. Materials Data on LiTiPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200607.

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                    The Materials Project. Materials Data on LiTiPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200607

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                    The Materials Project. 2020.  
"Materials Data on LiTiPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200607.  https://www.osti.gov/servlets/purl/1200607. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1200607,

  title        = {Materials Data on LiTiPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 pentagonal pyramid, a cornercorner with one PO4 tetrahedra, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 pentagonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 pentagonal pyramids and a cornercorner with one LiO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Ti4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom.},

  doi          = {10.17188/1200607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200607

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