Materials Data on Li3MgPCO7 by Materials Project

doi:10.17188/1298252

Title: Materials Data on Li3MgPCO7 by Materials Project

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Abstract

Li3MgCPO7 crystallizes in the monoclinic P2_1/m 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 1.97–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-768190

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; Li3MgPCO7; C-Li-Mg-O-P

OSTI Identifier:: 1298252

DOI:: https://doi.org/10.17188/1298252

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                    The Materials Project. Materials Data on Li3MgPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298252.

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                    The Materials Project. Materials Data on Li3MgPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298252

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                    The Materials Project. 2020.  
"Materials Data on Li3MgPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298252.  https://www.osti.gov/servlets/purl/1298252. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1298252,

  title        = {Materials Data on Li3MgPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3MgCPO7 crystallizes in the monoclinic P2_1/m 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 1.97–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mg2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one P5+ atom to form distorted OLi2MgP tetrahedra that share corners with four equivalent OLi2MgP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one P5+ atom to form distorted corner-sharing OLi2MgP trigonal pyramids.},

  doi          = {10.17188/1298252},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298252

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