Materials Data on Ti3WC4 by Materials Project

doi:10.17188/1654394

Title: Materials Data on Ti3WC4 by Materials Project

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Abstract

Ti3WC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1217115

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; Ti3WC4; C-Ti-W

OSTI Identifier:: 1654394

DOI:: https://doi.org/10.17188/1654394

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                    The Materials Project. Materials Data on Ti3WC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654394.

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                    The Materials Project. Materials Data on Ti3WC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654394

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                    The Materials Project. 2020.  
"Materials Data on Ti3WC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654394.  https://www.osti.gov/servlets/purl/1654394. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1654394,

  title        = {Materials Data on Ti3WC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3WC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1654394},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654394

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