Materials Data on FeP4 by Materials Project

doi:10.17188/1201377

Title: Materials Data on FeP4 by Materials Project

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Abstract

FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/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 FeP6 octahedra, corners with nine PFeP3 tetrahedra, and an edgeedge with one FeP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–P bond distances ranging from 2.18–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with six PFeP3 tetrahedra and edges with two equivalent FeP6 octahedra. All Fe–P bond lengths are 2.25 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with five FeP6 octahedra and corners with two PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°. There are a spread of P–P bond distances ranging from 2.18–2.29 Å. In the second P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. The P–P bond length is 2.24 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-27164

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:: 1201377

DOI:: https://doi.org/10.17188/1201377

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                    The Materials Project. Materials Data on FeP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201377.

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                    The Materials Project. Materials Data on FeP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201377

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                    The Materials Project. 2020.  
"Materials Data on FeP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201377.  https://www.osti.gov/servlets/purl/1201377. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1201377,

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

  author       = {The Materials Project},

  abstractNote = {FeP4 is Sylvanite-derived structured and crystallizes in the monoclinic P2_1/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 FeP6 octahedra, corners with nine PFeP3 tetrahedra, and an edgeedge with one FeP6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–P bond distances ranging from 2.18–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to six P+0.75- atoms to form FeP6 octahedra that share corners with six PFeP3 tetrahedra and edges with two equivalent FeP6 octahedra. All Fe–P bond lengths are 2.25 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with five FeP6 octahedra and corners with two PFe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 62–79°. There are a spread of P–P bond distances ranging from 2.18–2.29 Å. In the second P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two P+0.75- atoms. The P–P bond length is 2.24 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to two Fe3+ and two P+0.75- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth 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 five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. In the fifth P+0.75- site, P+0.75- is bonded to one Fe3+ and three P+0.75- atoms to form distorted PFeP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with five PFeP3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–80°. The P–P bond length is 2.26 Å. In the sixth P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Fe3+ and three P+0.75- atoms. The P–P bond length is 2.30 Å.},

  doi          = {10.17188/1201377},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201377

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