Materials Data on Li3Cr4PO19 by Materials Project

doi:10.17188/1662216

Title: Materials Data on Li3Cr4PO19 by Materials Project

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Abstract

Li3Cr4PO19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.61–1.84 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner withmore »« less

Authors:: The Materials Project

Publication Date:: 2019-11-16

Other Number(s):: mp-1193649

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; Li3Cr4PO19; Cr-Li-O-P

OSTI Identifier:: 1662216

DOI:: https://doi.org/10.17188/1662216

Citation Formats


                    The Materials Project. Materials Data on Li3Cr4PO19 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662216.

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                    The Materials Project. Materials Data on Li3Cr4PO19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662216

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                    The Materials Project. 2019.  
"Materials Data on Li3Cr4PO19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662216.  https://www.osti.gov/servlets/purl/1662216. Pub date:Sat Nov 16 00:00:00 EST 2019

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@article{osti_1662216,

  title        = {Materials Data on Li3Cr4PO19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Cr4PO19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.61–1.84 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li atom. In the second O site, O is bonded in a single-bond geometry to one Li atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Cr atom. In the fifth O site, O is bonded in a linear geometry to one Cr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom.},

  doi          = {10.17188/1662216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1662216

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