Materials Data on LiFeP2(HO3)2 by Materials Project

doi:10.17188/1651969

Title: Materials Data on LiFeP2(HO3)2 by Materials Project

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Abstract

LiFeP2(HO3)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PHO3 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The P–H bond length is 1.40 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, andmore » one P5+ atom.« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1195117

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; LiFeP2(HO3)2; Fe-H-Li-O-P

OSTI Identifier:: 1651969

DOI:: https://doi.org/10.17188/1651969

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                    The Materials Project. Materials Data on LiFeP2(HO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651969.

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                    The Materials Project. Materials Data on LiFeP2(HO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651969

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                    The Materials Project. 2019.  
"Materials Data on LiFeP2(HO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651969.  https://www.osti.gov/servlets/purl/1651969. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651969,

  title        = {Materials Data on LiFeP2(HO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeP2(HO3)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PHO3 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The P–H bond length is 1.40 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom.},

  doi          = {10.17188/1651969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651969

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