Materials Data on P4Ru by Materials Project

doi:10.17188/1758525

Title: Materials Data on P4Ru by Materials Project

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Abstract

RuP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Ru4+ and two equivalent P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five equivalent RuP6 octahedra and corners with nine PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–80°. The P–P bond length is 2.32 Å.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1080439

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; P4Ru; P-Ru

OSTI Identifier:: 1758525

DOI:: https://doi.org/10.17188/1758525

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                    The Materials Project. Materials Data on P4Ru by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758525.

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                    The Materials Project. Materials Data on P4Ru by Materials Project.  United States.  doi:https://doi.org/10.17188/1758525

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                    The Materials Project. 2020.  
"Materials Data on P4Ru by Materials Project".  United States.  doi:https://doi.org/10.17188/1758525.  https://www.osti.gov/servlets/purl/1758525. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758525,

  title        = {Materials Data on P4Ru by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru4+ is bonded to six P1- atoms to form RuP6 octahedra that share corners with four equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Ru4+ and two equivalent P1- atoms to form PP2Ru2 tetrahedra that share corners with two equivalent RuP6 octahedra and corners with fourteen PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ru4+ and three P1- atoms to form PP3Ru tetrahedra that share corners with five equivalent RuP6 octahedra and corners with nine PP2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–80°. The P–P bond length is 2.32 Å.},

  doi          = {10.17188/1758525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758525

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