Materials Data on Zr3HC2 by Materials Project

doi:10.17188/1675848

Title: Materials Data on Zr3HC2 by Materials Project

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Abstract

Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrH3C3 octahedra and edges with twelve ZrC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zr–C bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing ZrH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Zr–C bond lengths are 2.27 Å. All Zr–H bond lengths are 2.41 Å. C4- is bonded to six Zr+2.33+ atoms to form CZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent HZr6 octahedra, edges with three equivalent HZr6 octahedra, and edges with nine equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. H1+ is bonded to six equivalent Zr+2.33+ atoms to form HZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent HZr6 octahedra. The corner-sharing octahedral tilt anglesmore » are 5°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215581

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; Zr3HC2; C-H-Zr

OSTI Identifier:: 1675848

DOI:: https://doi.org/10.17188/1675848

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                    The Materials Project. Materials Data on Zr3HC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675848.

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                    The Materials Project. Materials Data on Zr3HC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675848

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                    The Materials Project. 2020.  
"Materials Data on Zr3HC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675848.  https://www.osti.gov/servlets/purl/1675848. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1675848,

  title        = {Materials Data on Zr3HC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrH3C3 octahedra and edges with twelve ZrC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zr–C bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing ZrH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Zr–C bond lengths are 2.27 Å. All Zr–H bond lengths are 2.41 Å. C4- is bonded to six Zr+2.33+ atoms to form CZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent HZr6 octahedra, edges with three equivalent HZr6 octahedra, and edges with nine equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. H1+ is bonded to six equivalent Zr+2.33+ atoms to form HZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent HZr6 octahedra. The corner-sharing octahedral tilt angles are 5°.},

  doi          = {10.17188/1675848},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675848

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