Materials Data on ZrNb2VC4 by Materials Project

doi:10.17188/1717063

Title: Materials Data on ZrNb2VC4 by Materials Project

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Abstract

ZrNb2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent NbC6 octahedra, edges with three equivalent VC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.31 Å) and three longer (2.32 Å) Zr–C bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the second Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent VC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1215237

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; ZrNb2VC4; C-Nb-V-Zr

OSTI Identifier:: 1717063

DOI:: https://doi.org/10.17188/1717063

Citation Formats


                    The Materials Project. Materials Data on ZrNb2VC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717063.

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                    The Materials Project. Materials Data on ZrNb2VC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717063

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                    The Materials Project. 2020.  
"Materials Data on ZrNb2VC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717063.  https://www.osti.gov/servlets/purl/1717063. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1717063,

  title        = {Materials Data on ZrNb2VC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrNb2VC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent NbC6 octahedra, edges with three equivalent VC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.31 Å) and three longer (2.32 Å) Zr–C bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the second Nb5+ site, Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent VC6 octahedra, edges with three equivalent VC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. V2+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.15 Å) and three longer (2.16 Å) V–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb5+ atoms to form CZr3Nb3 octahedra that share corners with six CNb6 octahedra and edges with twelve CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Nb5+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing CNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing CZr3V3 octahedra. The corner-sharing octahedral tilt angles are 1°.},

  doi          = {10.17188/1717063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1717063

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