Materials Data on Na2Fe2P2O8F by Materials Project

doi:10.17188/1654717

Title: Materials Data on Na2Fe2P2O8F by Materials Project

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Abstract

Na2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with three equivalent PO4 tetrahedra, corners with two equivalent FeO4F trigonal bipyramids, an edgeedge with one NaO5F pentagonal pyramid, an edgeedge with one PO4 tetrahedra, an edgeedge with one FeO4F trigonal bipyramid, and a faceface with one NaO5F pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. The Na–F bond length is 2.46 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO5F pentagonal pyramid, and a faceface with one FeO4F trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. The Fe–F bond length is 2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5F pentagonal pyramids, corners with four equivalent FeO4F trigonal bipyramids, and an edgeedge with one NaO5F pentagonal pyramid. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196373

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; Na2Fe2P2O8F; F-Fe-Na-O-P

OSTI Identifier:: 1654717

DOI:: https://doi.org/10.17188/1654717

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                    The Materials Project. Materials Data on Na2Fe2P2O8F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654717.

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                    The Materials Project. Materials Data on Na2Fe2P2O8F by Materials Project.  United States.  doi:https://doi.org/10.17188/1654717

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                    The Materials Project. 2020.  
"Materials Data on Na2Fe2P2O8F by Materials Project".  United States.  doi:https://doi.org/10.17188/1654717.  https://www.osti.gov/servlets/purl/1654717. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1654717,

  title        = {Materials Data on Na2Fe2P2O8F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Fe2P2O8F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with three equivalent PO4 tetrahedra, corners with two equivalent FeO4F trigonal bipyramids, an edgeedge with one NaO5F pentagonal pyramid, an edgeedge with one PO4 tetrahedra, an edgeedge with one FeO4F trigonal bipyramid, and a faceface with one NaO5F pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.79 Å. The Na–F bond length is 2.46 Å. Fe+2.50+ is bonded to four O2- and one F1- atom to form distorted FeO4F trigonal bipyramids that share corners with two equivalent NaO5F pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO5F pentagonal pyramid, and a faceface with one FeO4F trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. The Fe–F bond length is 2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5F pentagonal pyramids, corners with four equivalent FeO4F trigonal bipyramids, and an edgeedge with one NaO5F pentagonal pyramid. 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 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, 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 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. F1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1654717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1654717

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