Materials Data on HfP by Materials Project

doi:10.17188/1317052

Title: Materials Data on HfP by Materials Project

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Abstract

HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-9953

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; HfP; Hf-P

OSTI Identifier:: 1317052

DOI:: https://doi.org/10.17188/1317052

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                    The Materials Project. Materials Data on HfP by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317052.

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                    The Materials Project. Materials Data on HfP by Materials Project.  United States.  doi:https://doi.org/10.17188/1317052

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                    The Materials Project. 2020.  
"Materials Data on HfP by Materials Project".  United States.  doi:https://doi.org/10.17188/1317052.  https://www.osti.gov/servlets/purl/1317052. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1317052,

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

  author       = {The Materials Project},

  abstractNote = {HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.},

  doi          = {10.17188/1317052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317052

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