Materials Data on ThZr2H7 by Materials Project

doi:10.17188/1204514

Title: Materials Data on ThZr2H7 by Materials Project

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Abstract

ThZr2H7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in an octahedral geometry to six equivalent H atoms. All Th–H bond lengths are 2.32 Å. Zr is bonded in a body-centered cubic geometry to eight H atoms. All Zr–H bond lengths are 2.03 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two equivalent Zr atoms. In the second H site, H is bonded to four equivalent Zr atoms to form corner-sharing HZr4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-30085

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; ThZr2H7; H-Th-Zr

OSTI Identifier:: 1204514

DOI:: https://doi.org/10.17188/1204514

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                    The Materials Project. Materials Data on ThZr2H7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204514.

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                    The Materials Project. Materials Data on ThZr2H7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204514

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                    The Materials Project. 2020.  
"Materials Data on ThZr2H7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204514.  https://www.osti.gov/servlets/purl/1204514. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1204514,

  title        = {Materials Data on ThZr2H7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThZr2H7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in an octahedral geometry to six equivalent H atoms. All Th–H bond lengths are 2.32 Å. Zr is bonded in a body-centered cubic geometry to eight H atoms. All Zr–H bond lengths are 2.03 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two equivalent Zr atoms. In the second H site, H is bonded to four equivalent Zr atoms to form corner-sharing HZr4 tetrahedra.},

  doi          = {10.17188/1204514},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204514

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