Materials Data on TiP by Materials Project

doi:10.17188/1287915

Title: Materials Data on TiP by Materials Project

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Abstract

TiP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing TiP6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.44 Å) and three longer (2.56 Å) Ti–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner and edge-sharing PTi6 octahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-739

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; TiP; P-Ti

OSTI Identifier:: 1287915

DOI:: https://doi.org/10.17188/1287915

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                    The Materials Project. Materials Data on TiP by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287915.

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                    The Materials Project. Materials Data on TiP by Materials Project.  United States.  doi:https://doi.org/10.17188/1287915

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                    The Materials Project. 2020.  
"Materials Data on TiP by Materials Project".  United States.  doi:https://doi.org/10.17188/1287915.  https://www.osti.gov/servlets/purl/1287915. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1287915,

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

  author       = {The Materials Project},

  abstractNote = {TiP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing TiP6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.44 Å) and three longer (2.56 Å) Ti–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner and edge-sharing PTi6 octahedra.},

  doi          = {10.17188/1287915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287915

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