Materials Data on Zr(TiH2)2 by Materials Project

doi:10.17188/1284579

Title: Materials Data on Zr(TiH2)2 by Materials Project

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Abstract

Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-690799

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; Zr(TiH2)2; H-Ti-Zr

OSTI Identifier:: 1284579

DOI:: https://doi.org/10.17188/1284579

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                    The Materials Project. Materials Data on Zr(TiH2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284579.

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                    The Materials Project. Materials Data on Zr(TiH2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284579

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                    The Materials Project. 2020.  
"Materials Data on Zr(TiH2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284579.  https://www.osti.gov/servlets/purl/1284579. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1284579,

  title        = {Materials Data on Zr(TiH2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.},

  doi          = {10.17188/1284579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1284579

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