Materials Data on ZrHBr by Materials Project

doi:10.17188/1685894

Title: Materials Data on ZrHBr by Materials Project

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Abstract

ZrHBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHBr sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Br1- atoms. There are one shorter (2.07 Å) and three longer (2.18 Å) Zr–H bond lengths. All Zr–Br bond lengths are 2.76 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1206023

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; ZrHBr; Br-H-Zr

OSTI Identifier:: 1685894

DOI:: https://doi.org/10.17188/1685894

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                    The Materials Project. Materials Data on ZrHBr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685894.

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                    The Materials Project. Materials Data on ZrHBr by Materials Project.  United States.  doi:https://doi.org/10.17188/1685894

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                    The Materials Project. 2020.  
"Materials Data on ZrHBr by Materials Project".  United States.  doi:https://doi.org/10.17188/1685894.  https://www.osti.gov/servlets/purl/1685894. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1685894,

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

  author       = {The Materials Project},

  abstractNote = {ZrHBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrHBr sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 7-coordinate geometry to four equivalent H1- and three equivalent Br1- atoms. There are one shorter (2.07 Å) and three longer (2.18 Å) Zr–H bond lengths. All Zr–Br bond lengths are 2.76 Å. H1- is bonded to four equivalent Zr2+ atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.},

  doi          = {10.17188/1685894},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685894

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