Materials Data on NaFeP2(O3F)2 by Materials Project

doi:10.17188/1672892

Title: Materials Data on NaFeP2(O3F)2 by Materials Project

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Abstract

NaFeP2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. The Na–F bond length is 2.29 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO3F tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1199438

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; NaFeP2(O3F)2; F-Fe-Na-O-P

OSTI Identifier:: 1672892

DOI:: https://doi.org/10.17188/1672892

Citation Formats


                    The Materials Project. Materials Data on NaFeP2(O3F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672892.

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                    The Materials Project. Materials Data on NaFeP2(O3F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672892

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                    The Materials Project. 2020.  
"Materials Data on NaFeP2(O3F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672892.  https://www.osti.gov/servlets/purl/1672892. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1672892,

  title        = {Materials Data on NaFeP2(O3F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaFeP2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. The Na–F bond length is 2.29 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO3F tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1672892},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672892

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