Materials Data on Fe2MoP12 by Materials Project

doi:10.17188/1202221

Title: Materials Data on Fe2MoP12 by Materials Project

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Abstract

MoFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Mo–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.24–2.27 Å. In the second P1- site, P1- is bonded in a distorted single-bond geometry to one Mo6+, one Fe3+, and two P1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shortermore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-28104

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; Fe2MoP12; Fe-Mo-P

OSTI Identifier:: 1202221

DOI:: https://doi.org/10.17188/1202221

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                    The Materials Project. Materials Data on Fe2MoP12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202221.

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                    The Materials Project. Materials Data on Fe2MoP12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202221

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                    The Materials Project. 2020.  
"Materials Data on Fe2MoP12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202221.  https://www.osti.gov/servlets/purl/1202221. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1202221,

  title        = {Materials Data on Fe2MoP12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoFe2P12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mo6+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Mo–P bond distances ranging from 2.48–2.57 Å. Fe3+ is bonded to six P1- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra and corners with five PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–P bond distances ranging from 2.16–2.26 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted single-bond geometry to one Fe3+ and three P1- atoms. There are a spread of P–P bond distances ranging from 2.24–2.27 Å. In the second P1- site, P1- is bonded in a distorted single-bond geometry to one Mo6+, one Fe3+, and two P1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two equivalent Fe3+ and two P1- atoms to form distorted PFe2P2 tetrahedra that share a cornercorner with one FeP6 octahedra and corners with two equivalent PFe2P2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the fifth P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Fe3+, and two P1- atoms. In the sixth P1- site, P1- is bonded to one Mo6+ and three P1- atoms to form distorted PMoP3 tetrahedra that share corners with four equivalent FeP6 octahedra and corners with three equivalent PMoP3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°.},

  doi          = {10.17188/1202221},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202221

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