Materials Data on Zr2NbMoC4 by Materials Project

doi:10.17188/1689732

Title: Materials Data on Zr2NbMoC4 by Materials Project

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Abstract

Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.33 Å) and three longer (2.34 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Zr–C bond lengths are 2.33 Å. Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shortermore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1215534

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; Zr2NbMoC4; C-Mo-Nb-Zr

OSTI Identifier:: 1689732

DOI:: https://doi.org/10.17188/1689732

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                    The Materials Project. Materials Data on Zr2NbMoC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689732.

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                    The Materials Project. Materials Data on Zr2NbMoC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689732

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                    The Materials Project. 2020.  
"Materials Data on Zr2NbMoC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689732.  https://www.osti.gov/servlets/purl/1689732. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1689732,

  title        = {Materials Data on Zr2NbMoC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.33 Å) and three longer (2.34 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Zr–C bond lengths are 2.33 Å. Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.28 Å) Nb–C bond lengths. Mo3+ is bonded to six C4- atoms to form MoC6 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 MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mo–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr4+ atoms to form CZr6 octahedra that share corners with six CZr3Nb3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1689732},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1689732

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