Materials Data on TiCrP2 by Materials Project

doi:10.17188/1680313

Title: Materials Data on TiCrP2 by Materials Project

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Abstract

TiCrP2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent P3- atoms to form TiP6 octahedra that share corners with twelve equivalent CrP6 octahedra, edges with six equivalent TiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–P bond lengths are 2.51 Å. Cr2+ is bonded to six equivalent P3- atoms to form CrP6 octahedra that share corners with twelve equivalent TiP6 octahedra, edges with six equivalent CrP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing PTi3Cr3 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1216841

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; TiCrP2; Cr-P-Ti

OSTI Identifier:: 1680313

DOI:: https://doi.org/10.17188/1680313

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                    The Materials Project. Materials Data on TiCrP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680313.

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                    The Materials Project. Materials Data on TiCrP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680313

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                    The Materials Project. 2020.  
"Materials Data on TiCrP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680313.  https://www.osti.gov/servlets/purl/1680313. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1680313,

  title        = {Materials Data on TiCrP2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiCrP2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent P3- atoms to form TiP6 octahedra that share corners with twelve equivalent CrP6 octahedra, edges with six equivalent TiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–P bond lengths are 2.51 Å. Cr2+ is bonded to six equivalent P3- atoms to form CrP6 octahedra that share corners with twelve equivalent TiP6 octahedra, edges with six equivalent CrP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing PTi3Cr3 pentagonal pyramids.},

  doi          = {10.17188/1680313},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680313

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