Materials Data on FeP4 by Materials Project

doi:10.17188/1275772

Title: Materials Data on FeP4 by Materials Project

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Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-570553

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; FeP4; Fe-P

OSTI Identifier:: 1275772

DOI:: https://doi.org/10.17188/1275772

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                    The Materials Project. Materials Data on FeP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275772.

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                    The Materials Project. Materials Data on FeP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275772

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                    The Materials Project. 2020.  
"Materials Data on FeP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275772.  https://www.osti.gov/servlets/purl/1275772. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1275772,

  title        = {Materials Data on FeP4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with two equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with four equivalent PFe2P2 tetrahedra and edges with two equivalent FeP6 octahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.32 Å. There are four inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.21–2.29 Å. In the second P+0.75- site, P+0.75- is bonded to two Fe3+ and two P+0.75- atoms to form distorted PFe2P2 tetrahedra that share corners with three FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. The P–P bond length is 2.27 Å. In the third P+0.75- site, P+0.75- is bonded in a 1-coordinate geometry to one Fe3+ and three P+0.75- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. The P–P bond length is 2.27 Å.},

  doi          = {10.17188/1275772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275772

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