Materials Data on Li2Fe2P2O8F by Materials Project

doi:10.17188/1695840

Title: Materials Data on Li2Fe2P2O8F by Materials Project

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Abstract

Li2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent FeO4F square pyramids, corners with four equivalent PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one FeO4F square pyramid, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. The Li–F bond length is 2.29 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F square pyramids that share corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, an edgeedge with one LiO4F trigonal bipyramid, and a faceface with one FeO4F square pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. The Fe–F bond length is 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F square pyramids and corners with four equivalent LiO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1205186

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; Li2Fe2P2O8F; F-Fe-Li-O-P

OSTI Identifier:: 1695840

DOI:: https://doi.org/10.17188/1695840

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                    The Materials Project. Materials Data on Li2Fe2P2O8F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695840.

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                    The Materials Project. Materials Data on Li2Fe2P2O8F by Materials Project.  United States.  doi:https://doi.org/10.17188/1695840

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                    The Materials Project. 2020.  
"Materials Data on Li2Fe2P2O8F by Materials Project".  United States.  doi:https://doi.org/10.17188/1695840.  https://www.osti.gov/servlets/purl/1695840. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1695840,

  title        = {Materials Data on Li2Fe2P2O8F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent FeO4F square pyramids, corners with four equivalent PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one FeO4F square pyramid, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. The Li–F bond length is 2.29 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F square pyramids that share corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, an edgeedge with one LiO4F trigonal bipyramid, and a faceface with one FeO4F square pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. The Fe–F bond length is 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4F square pyramids and corners with four equivalent LiO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1695840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695840

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